2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C27H35N5O2S — CID 4226536

IUPAC2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C)s2)cc1
InChIInChI=1S/C27H35N5O2S/c1-15(2)20-9-8-10-21(16(3)4)23(20)29-26(34)28-22(17(5)6)24(33)30-27-32-31-25(35-27)19-13-11-18(7)12-14-19/h8-17,22H,1-7H3,(H2,28,29,34)(H,30,32,33)
InChIKeyQFSAXTBCUSQHGW-UHFFFAOYSA-N
MW493.68 g/mol
LogP6.55
Rot. Bonds8

About 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 4226536) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID4226536
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C)s2)cc1
InChIInChI=1S/C27H35N5O2S/c1-15(2)20-9-8-10-21(16(3)4)23(20)29-26(34)28-22(17(5)6)24(33)30-27-32-31-25(35-27)19-13-11-18(7)12-14-19/h8-17,22H,1-7H3,(H2,28,29,34)(H,30,32,33)
InChIKeyQFSAXTBCUSQHGW-UHFFFAOYSA-N
XLogP6.55
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 5046592
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 4530263
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
N-[(2R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 7399918
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)propanamide
CID 133261870
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 98406329
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 4226536) is 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C)s2)cc1.
What is the InChIKey of 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is QFSAXTBCUSQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-15(2)20-9-8-10-21(16(3)4)23(20)29-26(34)28-22(17(5)6)24(33)30-27-32-31-25(35-27)19-13-11-18(7)12-14-19/h8-17,22H,1-7H3,(H2,28,29,34)(H,30,32,33).
What are the key properties of 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 493.68 g/mol, XLogP of 6.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 4226536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).