1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea

C18H22N4O2S — CID 16948435

IUPAC1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nc(C(=O)N3CCCCCC3)cs2)c1
InChIInChI=1S/C18H22N4O2S/c1-13-7-6-8-14(11-13)19-17(24)21-18-20-15(12-25-18)16(23)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H2,19,20,21,24)
InChIKeyLLEILMWGLSAOHW-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.11
Rot. Bonds3

About 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea

1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea (PubChem CID 16948435) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
PubChem CID16948435
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nc(C(=O)N3CCCCCC3)cs2)c1
InChIInChI=1S/C18H22N4O2S/c1-13-7-6-8-14(11-13)19-17(24)21-18-20-15(12-25-18)16(23)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H2,19,20,21,24)
InChIKeyLLEILMWGLSAOHW-UHFFFAOYSA-N
XLogP4.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea
CID 16948749
1-(3-methylphenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897133
N-cycloheptyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948468
1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 77046632
N-(3-bromophenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948505
N,N-diethyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948431
azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
N-(4-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948502
methyl 1-[2-(phenylcarbamoylamino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 16948133
N-(2-amino-2-oxoethyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948584
1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16897245
N-(2-carbamoylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea (CID 16948435) is 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2nc(C(=O)N3CCCCCC3)cs2)c1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The InChIKey is LLEILMWGLSAOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13-7-6-8-14(11-13)19-17(24)21-18-20-15(12-25-18)16(23)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H2,19,20,21,24).
What are the key properties of 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 358.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 16948435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).