1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

C18H22N6OS — CID 136525086

IUPAC1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NC(C)c1nnc3ccccn13)CCC2
InChIInChI=1S/C18H22N6OS/c1-11(17-22-21-15-9-4-5-10-24(15)17)19-18(25)23(3)14-8-6-7-13-16(14)26-12(2)20-13/h4-5,9-11,14H,6-8H2,1-3H3,(H,19,25)
InChIKeyNJPKBDPYBLYGCZ-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.27
Rot. Bonds3

About 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea

1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (PubChem CID 136525086) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
PubChem CID136525086
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
SMILESCc1nc2c(s1)C(N(C)C(=O)NC(C)c1nnc3ccccn13)CCC2
InChIInChI=1S/C18H22N6OS/c1-11(17-22-21-15-9-4-5-10-24(15)17)19-18(25)23(3)14-8-6-7-13-16(14)26-12(2)20-13/h4-5,9-11,14H,6-8H2,1-3H3,(H,19,25)
InChIKeyNJPKBDPYBLYGCZ-UHFFFAOYSA-N
XLogP3.27
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea with MolForge

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Related Compounds

N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide
CID 71931835
(2R)-2-thiophen-3-yl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 94045743
3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride
CID 120503984
(3R)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96539220
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 126787740
2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60940994
7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 134030672
3-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thiophene-2-carboxamide
CID 26884680
2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoylamino]propanediamide
CID 154774195
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119836858
N-methyl-2-(methylamino)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide;dihydrochloride
CID 119886861
2-(methylamino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 55097089

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
The IUPAC name of 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea (CID 136525086) is 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
The canonical SMILES for 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is Cc1nc2c(s1)C(N(C)C(=O)NC(C)c1nnc3ccccn13)CCC2.
What is the InChIKey of 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
The InChIKey is NJPKBDPYBLYGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-11(17-22-21-15-9-4-5-10-24(15)17)19-18(25)23(3)14-8-6-7-13-16(14)26-12(2)20-13/h4-5,9-11,14H,6-8H2,1-3H3,(H,19,25).
What are the key properties of 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea?
1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea has a molecular weight of 370.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea is sourced from PubChem (CID 136525086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).