1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide

C22H20F2N4OS — CID 126674029

IUPAC1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
SMILESO=C(NC1CCNC[C@@H]1F)c1cn(Cc2ccc3ncsc3c2)c2cccc(F)c12
InChIInChI=1S/C22H20F2N4OS/c23-15-2-1-3-19-21(15)14(22(29)27-17-6-7-25-9-16(17)24)11-28(19)10-13-4-5-18-20(8-13)30-12-26-18/h1-5,8,11-12,16-17,25H,6-7,9-10H2,(H,27,29)/t16-,17?/m0/s1
InChIKeyQJHMGGMHKOMXDA-BHWOMJMDSA-N
MW426.49 g/mol
LogP3.87
Rot. Bonds4

About 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide

1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide (PubChem CID 126674029) has the molecular formula C22H20F2N4OS and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
PubChem CID126674029
Molecular FormulaC22H20F2N4OS
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Name1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
SMILESO=C(NC1CCNC[C@@H]1F)c1cn(Cc2ccc3ncsc3c2)c2cccc(F)c12
InChIInChI=1S/C22H20F2N4OS/c23-15-2-1-3-19-21(15)14(22(29)27-17-6-7-25-9-16(17)24)11-28(19)10-13-4-5-18-20(8-13)30-12-26-18/h1-5,8,11-12,16-17,25H,6-7,9-10H2,(H,27,29)/t16-,17?/m0/s1
InChIKeyQJHMGGMHKOMXDA-BHWOMJMDSA-N
XLogP3.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
CID 135312849
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
CID 135312825
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312824
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674049
4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674105
4-fluoro-1-[(4-fluorophenyl)methyl]-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide;hydrochloride
CID 126674071
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312927
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
1-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312988
1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
N-cyclohexyl-4-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole-3-carboxamide
CID 144813115
N-cycloheptyl-4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
CID 121482780

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide (CID 126674029) is 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide is O=C(NC1CCNC[C@@H]1F)c1cn(Cc2ccc3ncsc3c2)c2cccc(F)c12.
What is the InChIKey of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
The InChIKey is QJHMGGMHKOMXDA-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H20F2N4OS/c23-15-2-1-3-19-21(15)14(22(29)27-17-6-7-25-9-16(17)24)11-28(19)10-13-4-5-18-20(8-13)30-12-26-18/h1-5,8,11-12,16-17,25H,6-7,9-10H2,(H,27,29)/t16-,17?/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide?
1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 126674029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).