2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

C18H18N4OS — CID 99875636

IUPAC2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@H]3CCN(c4ccccn4)C3)cc2s1
InChIInChI=1S/C18H18N4OS/c1-12-20-15-6-5-13(10-16(15)24-12)18(23)21-14-7-9-22(11-14)17-4-2-3-8-19-17/h2-6,8,10,14H,7,9,11H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyQZMICPUFBWTCTJ-AWEZNQCLSA-N
MW338.44 g/mol
LogP3.01
Rot. Bonds3

About 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 99875636) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID99875636
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@H]3CCN(c4ccccn4)C3)cc2s1
InChIInChI=1S/C18H18N4OS/c1-12-20-15-6-5-13(10-16(15)24-12)18(23)21-14-7-9-22(11-14)17-4-2-3-8-19-17/h2-6,8,10,14H,7,9,11H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyQZMICPUFBWTCTJ-AWEZNQCLSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide (CID 99875636) is 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide is Cc1nc2ccc(C(=O)N[C@H]3CCN(c4ccccn4)C3)cc2s1.
What is the InChIKey of 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is QZMICPUFBWTCTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-20-15-6-5-13(10-16(15)24-12)18(23)21-14-7-9-22(11-14)17-4-2-3-8-19-17/h2-6,8,10,14H,7,9,11H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide?
2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 99875636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).