5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide

C18H22N4O2S2 — CID 54255455

IUPAC5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(CSc2nsc(NC(=O)NCC3CC3)c2C(N)=O)cc1C
InChIInChI=1S/C18H22N4O2S2/c1-10-3-4-13(7-11(10)2)9-25-17-14(15(19)23)16(26-22-17)21-18(24)20-8-12-5-6-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,19,23)(H2,20,21,24)
InChIKeyQZSNLFBSGYHELL-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.68
Rot. Bonds7

About 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide

5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide (PubChem CID 54255455) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
PubChem CID54255455
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
SMILESCc1ccc(CSc2nsc(NC(=O)NCC3CC3)c2C(N)=O)cc1C
InChIInChI=1S/C18H22N4O2S2/c1-10-3-4-13(7-11(10)2)9-25-17-14(15(19)23)16(26-22-17)21-18(24)20-8-12-5-6-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,19,23)(H2,20,21,24)
InChIKeyQZSNLFBSGYHELL-UHFFFAOYSA-N
XLogP3.68
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3,4-difluorophenyl)methylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide
CID 54406706
5-(cyclopropylmethylcarbamoylamino)-3-[[2-(fluoromethyl)phenyl]methoxy]-1,2-thiazole-4-carboxamide
CID 68505945
5-(methylcarbamoylamino)-3-(naphthalen-2-ylmethylsulfanyl)-1,2-thiazole-4-carboxylic acid
CID 141014741
N-[(4-chlorocyclohexyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 106133406
1-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43434536
3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54426527
3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
CID 71621150
2-(cyclopropylmethylamino)-N-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 119670640
N-[(2-aminocyclohexyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 64929808
1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide (CID 54255455) is 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide is Cc1ccc(CSc2nsc(NC(=O)NCC3CC3)c2C(N)=O)cc1C.
What is the InChIKey of 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
The InChIKey is QZSNLFBSGYHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-10-3-4-13(7-11(10)2)9-25-17-14(15(19)23)16(26-22-17)21-18(24)20-8-12-5-6-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,19,23)(H2,20,21,24).
What are the key properties of 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide?
5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylcarbamoylamino)-3-[(3,4-dimethylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54255455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).