4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine

C74H79N9O6S2 — CID 159775777

IUPAC4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2nnc(N)s2)cc1.CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)NNC(N)=S)cc1.CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N4O2S.C25H26N4OS.C24H25NO3/c1-25(2,3)22(17-7-9-19(10-8-17)23(30)28-29-24(26)32)18-11-13-21(14-12-18)31-16-20-6-4-5-15-27-20;1-25(2,3)22(17-7-9-19(10-8-17)23-28-29-24(26)31-23)18-11-13-21(14-12-18)30-16-20-6-4-5-15-27-20;1-24(2,3)22(17-7-9-19(10-8-17)23(26)27)18-11-13-21(14-12-18)28-16-20-6-4-5-15-25-20/h4-15,22H,16H2,1-3H3,(H,28,30)(H3,26,29,32);4-15,22H,16H2,1-3H3,(H2,26,29);4-15,22H,16H2,1-3H3,(H,26,27)
InChIKeyNGSIYIPBRHPEOO-UHFFFAOYSA-N
MW1254.64 g/mol
LogP15.79
Rot. Bonds18

About 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine

4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 159775777) has the molecular formula C74H79N9O6S2 and a molecular weight of 1254.64 g/mol. Its IUPAC name is 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID159775777
Molecular FormulaC74H79N9O6S2
Molecular Weight1254.64 g/mol
Exact Mass1253.56
IUPAC Name4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2nnc(N)s2)cc1.CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)NNC(N)=S)cc1.CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N4O2S.C25H26N4OS.C24H25NO3/c1-25(2,3)22(17-7-9-19(10-8-17)23(30)28-29-24(26)32)18-11-13-21(14-12-18)31-16-20-6-4-5-15-27-20;1-25(2,3)22(17-7-9-19(10-8-17)23-28-29-24(26)31-23)18-11-13-21(14-12-18)30-16-20-6-4-5-15-27-20;1-24(2,3)22(17-7-9-19(10-8-17)23(26)27)18-11-13-21(14-12-18)28-16-20-6-4-5-15-25-20/h4-15,22H,16H2,1-3H3,(H,28,30)(H3,26,29,32);4-15,22H,16H2,1-3H3,(H2,26,29);4-15,22H,16H2,1-3H3,(H,26,27)
InChIKeyNGSIYIPBRHPEOO-UHFFFAOYSA-N
XLogP15.79
TPSA222.61 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.64
LogP ≤ 515.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 59416740
4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-(1,3-thiazol-2-yl)benzamide
CID 87464231
4-[(1-methylcyclobutyl)-[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 141138739
4-(pyridin-2-ylmethoxy)benzenecarbothioamide
CID 24690240
[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea
CID 86649617
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
tert-butyl 4-[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]piperidine-1-carboxylate;4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]benzamide;4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]-N-piperidin-4-ylbenzamide
CID 160763331
N-(4-hydroxy-2,2-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111480307
N-(2-hydroxy-2,3-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111477995
N-[2-(methylamino)propyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 120828245
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopentyl]benzoic acid
CID 66864364

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 159775777) is 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2nnc(N)s2)cc1.CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)NNC(N)=S)cc1.CC(C)(C)C(c1ccc(OCc2ccccn2)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NGSIYIPBRHPEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S.C25H26N4OS.C24H25NO3/c1-25(2,3)22(17-7-9-19(10-8-17)23(30)28-29-24(26)32)18-11-13-21(14-12-18)31-16-20-6-4-5-15-27-20;1-25(2,3)22(17-7-9-19(10-8-17)23-28-29-24(26)31-23)18-11-13-21(14-12-18)30-16-20-6-4-5-15-27-20;1-24(2,3)22(17-7-9-19(10-8-17)23(26)27)18-11-13-21(14-12-18)28-16-20-6-4-5-15-25-20/h4-15,22H,16H2,1-3H3,(H,28,30)(H3,26,29,32);4-15,22H,16H2,1-3H3,(H2,26,29);4-15,22H,16H2,1-3H3,(H,26,27).
What are the key properties of 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 1254.64 g/mol, XLogP of 15.79, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoic acid;[[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]benzoyl]amino]thiourea;5-[4-[2,2-dimethyl-1-[4-(pyridin-2-ylmethoxy)phenyl]propyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 159775777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).