1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C15H22N6OS — CID 155955565

IUPAC1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCc1csc(CNC(=O)N(C)Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C15H22N6OS/c1-11-10-23-14(17-11)8-16-15(22)20(2)9-13-19-18-12-6-4-3-5-7-21(12)13/h10H,3-9H2,1-2H3,(H,16,22)
InChIKeyZFDKPGCOCSRZMN-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.11
Rot. Bonds4

About 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 155955565) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID155955565
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCc1csc(CNC(=O)N(C)Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C15H22N6OS/c1-11-10-23-14(17-11)8-16-15(22)20(2)9-13-19-18-12-6-4-3-5-7-21(12)13/h10H,3-9H2,1-2H3,(H,16,22)
InChIKeyZFDKPGCOCSRZMN-UHFFFAOYSA-N
XLogP2.11
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea with MolForge

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Related Compounds

1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083693
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
CID 47031265
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 110011833
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-(2-thiophen-3-ylethyl)urea
CID 53499166
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109420881
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47143924
4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide
CID 138058545
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-(methylamino)propanamide
CID 55096807
1-cyclohexyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 72844101
4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
CID 60962505
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 155955565) is 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is Cc1csc(CNC(=O)N(C)Cc2nnc3n2CCCCC3)n1.
What is the InChIKey of 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is ZFDKPGCOCSRZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-11-10-23-14(17-11)8-16-15(22)20(2)9-13-19-18-12-6-4-3-5-7-21(12)13/h10H,3-9H2,1-2H3,(H,16,22).
What are the key properties of 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 334.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 155955565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).