N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride

C13H22ClN3OS — CID 154922617

IUPACN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride
SMILESCc1csc(CN(C)C(=O)C2CCCNCC2)n1.Cl
InChIInChI=1S/C13H21N3OS.ClH/c1-10-9-18-12(15-10)8-16(2)13(17)11-4-3-6-14-7-5-11;/h9,11,14H,3-8H2,1-2H3;1H
InChIKeyQCKNBLZBAQDCJP-UHFFFAOYSA-N
MW303.86 g/mol
LogP2.22
Rot. Bonds3

About N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride

N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride (PubChem CID 154922617) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride
PubChem CID154922617
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC NameN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride
SMILESCc1csc(CN(C)C(=O)C2CCCNCC2)n1.Cl
InChIInChI=1S/C13H21N3OS.ClH/c1-10-9-18-12(15-10)8-16(2)13(17)11-4-3-6-14-7-5-11;/h9,11,14H,3-8H2,1-2H3;1H
InChIKeyQCKNBLZBAQDCJP-UHFFFAOYSA-N
XLogP2.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride?
The IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride (CID 154922617) is N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride is Cc1csc(CN(C)C(=O)C2CCCNCC2)n1.Cl.
What is the InChIKey of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride?
The InChIKey is QCKNBLZBAQDCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.ClH/c1-10-9-18-12(15-10)8-16(2)13(17)11-4-3-6-14-7-5-11;/h9,11,14H,3-8H2,1-2H3;1H.
What are the key properties of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride?
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride has a molecular weight of 303.86 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride is sourced from PubChem (CID 154922617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).