2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

C24H29N5O2S — CID 4669965

IUPAC2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCc1ccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)C(C)CC)cc1
InChIInChI=1S/C24H29N5O2S/c1-5-16(4)20(26-23(31)25-19-13-9-17(6-2)10-14-19)21(30)27-24-29-28-22(32-24)18-11-7-15(3)8-12-18/h7-14,16,20H,5-6H2,1-4H3,(H2,25,26,31)(H,27,29,30)
InChIKeyCBFKZZFVXZSVBH-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.25
Rot. Bonds8

About 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide

2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 4669965) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID4669965
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCc1ccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)C(C)CC)cc1
InChIInChI=1S/C24H29N5O2S/c1-5-16(4)20(26-23(31)25-19-13-9-17(6-2)10-14-19)21(30)27-24-29-28-22(32-24)18-11-7-15(3)8-12-18/h7-14,16,20H,5-6H2,1-4H3,(H2,25,26,31)(H,27,29,30)
InChIKeyCBFKZZFVXZSVBH-UHFFFAOYSA-N
XLogP5.25
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
CID 92517697
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
CID 93100362
3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915
(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100429
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-ethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 3373022
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7349924
N-[(2R,3S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7373852
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide (CID 4669965) is 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is CCc1ccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)C(C)CC)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is CBFKZZFVXZSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-5-16(4)20(26-23(31)25-19-13-9-17(6-2)10-14-19)21(30)27-24-29-28-22(32-24)18-11-7-15(3)8-12-18/h7-14,16,20H,5-6H2,1-4H3,(H2,25,26,31)(H,27,29,30).
What are the key properties of 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide?
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 451.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 4669965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).