3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide

C15H16ClN3OS — CID 129329879

IUPAC3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)c1ccncc1Cl
InChIInChI=1S/C15H16ClN3OS/c1-9-19-14-10(3-2-4-13(14)21-9)7-18-15(20)11-5-6-17-8-12(11)16/h5-6,8,10H,2-4,7H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyGXEWUICTXARTNS-JTQLQIEISA-N
MW321.83 g/mol
LogP3.35
Rot. Bonds3

About 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide

3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide (PubChem CID 129329879) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide
PubChem CID129329879
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)c1ccncc1Cl
InChIInChI=1S/C15H16ClN3OS/c1-9-19-14-10(3-2-4-13(14)21-9)7-18-15(20)11-5-6-17-8-12(11)16/h5-6,8,10H,2-4,7H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyGXEWUICTXARTNS-JTQLQIEISA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide with MolForge

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Related Compounds

1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129328842
6-ethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 166206052
1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335887
3-chloro-N-[(4-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 106123323
3-chloro-N-(piperidin-2-ylmethyl)pyridine-4-carboxamide
CID 66484559
3-chloro-N-[(3-chlorocyclohexyl)methyl]pyridine-4-carboxamide
CID 106132458
methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 166224289
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335768
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335769
N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106134901
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 129001174
3-chloro-N-(3-cyclopentylpropyl)pyridine-4-carboxamide
CID 103714800

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide (CID 129329879) is 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide is Cc1nc2c(s1)CCC[C@H]2CNC(=O)c1ccncc1Cl.
What is the InChIKey of 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide?
The InChIKey is GXEWUICTXARTNS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-9-19-14-10(3-2-4-13(14)21-9)7-18-15(20)11-5-6-17-8-12(11)16/h5-6,8,10H,2-4,7H2,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide?
3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide has a molecular weight of 321.83 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 129329879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).