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

C14H20N6OS — CID 51083693

IUPAC1-[(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
SMILESCc1csc(CNC(=O)NCc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20N6OS/c1-10-9-22-13(17-10)8-16-14(21)15-7-12-19-18-11-5-3-2-4-6-20(11)12/h9H,2-8H2,1H3,(H2,15,16,21)
InChIKeyYYVKBLQJDBNHPN-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.77
Rot. Bonds4

About 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

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 (PubChem CID 51083693) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID51083693
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name1-[(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
SMILESCc1csc(CNC(=O)NCc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20N6OS/c1-10-9-22-13(17-10)8-16-14(21)15-7-12-19-18-11-5-3-2-4-6-20(11)12/h9H,2-8H2,1H3,(H2,15,16,21)
InChIKeyYYVKBLQJDBNHPN-UHFFFAOYSA-N
XLogP1.77
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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

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
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(1-thiophen-2-ylethyl)urea
CID 51077775
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 111440828
1-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94029380
1-(2-methyl-1-thiophen-2-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083706
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 70755481
1-piperidin-1-yl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propan-1-one
CID 107077762
1-piperidin-1-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexane-1-carboxamide
CID 50977682
1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60562914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc(CNC(=O)NCc2nnc3n2CCCCC3)n1.
What is the InChIKey of 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?
The InChIKey is YYVKBLQJDBNHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-10-9-22-13(17-10)8-16-14(21)15-7-12-19-18-11-5-3-2-4-6-20(11)12/h9H,2-8H2,1H3,(H2,15,16,21).
What are the key properties of 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?
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 has a molecular weight of 320.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51083693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).