N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H18ClN7O2S2 — CID 41089533

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H18ClN7O2S2/c18-11-3-4-14(25-10-19-9-21-25)13(6-11)22-15(26)8-28-17-24-23-16(29-17)20-7-12-2-1-5-27-12/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,20,23)(H,22,26)/t12-/m1/s1
InChIKeyUAKASABTTCMPAX-GFCCVEGCSA-N
MW451.97 g/mol
LogP3.09
Rot. Bonds8

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41089533) has the molecular formula C17H18ClN7O2S2 and a molecular weight of 451.97 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID41089533
Molecular FormulaC17H18ClN7O2S2
Molecular Weight451.97 g/mol
Exact Mass451.07
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H18ClN7O2S2/c18-11-3-4-14(25-10-19-9-21-25)13(6-11)22-15(26)8-28-17-24-23-16(29-17)20-7-12-2-1-5-27-12/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,20,23)(H,22,26)/t12-/m1/s1
InChIKeyUAKASABTTCMPAX-GFCCVEGCSA-N
XLogP3.09
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 39852041
2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40968432
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27064646
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292453
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292454
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976562
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27988040
N-(2-ethylphenyl)-2-[[2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 46673074
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55862422
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 9453645

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 41089533) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UAKASABTTCMPAX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18ClN7O2S2/c18-11-3-4-14(25-10-19-9-21-25)13(6-11)22-15(26)8-28-17-24-23-16(29-17)20-7-12-2-1-5-27-12/h3-4,6,9-10,12H,1-2,5,7-8H2,(H,20,23)(H,22,26)/t12-/m1/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 451.97 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41089533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).