[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone

C27H26N6O4S — CID 148662273

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-n5cnc6ccccc65)c4)C3)c21
InChIInChI=1S/C27H26N6O4S/c28-26-25-20(16-38(35,36)31-26)6-3-9-23(25)37-15-18-5-4-12-32(14-18)27(34)19-10-11-29-24(13-19)33-17-30-21-7-1-2-8-22(21)33/h1-3,6-11,13,17-18H,4-5,12,14-16H2,(H2,28,31)/t18-/m0/s1
InChIKeyNOAKJLFUHNTJBB-SFHVURJKSA-N
MW530.61 g/mol
LogP2.90
Rot. Bonds5

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone (PubChem CID 148662273) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone
PubChem CID148662273
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone
SMILESNC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-n5cnc6ccccc65)c4)C3)c21
InChIInChI=1S/C27H26N6O4S/c28-26-25-20(16-38(35,36)31-26)6-3-9-23(25)37-15-18-5-4-12-32(14-18)27(34)19-10-11-29-24(13-19)33-17-30-21-7-1-2-8-22(21)33/h1-3,6-11,13,17-18H,4-5,12,14-16H2,(H2,28,31)/t18-/m0/s1
InChIKeyNOAKJLFUHNTJBB-SFHVURJKSA-N
XLogP2.90
TPSA132.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-Oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CID 139593670
N-methylsulfonyl-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzamide
CID 155547270
N-(3-(imidazo[1,2-a] pyridin-3-yl)benzyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363513
5-Fluoro-8-oxa-14,21,23,28-tetrazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CID 155444882
4-[5-benzylsulfonyl-2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyrazin-7-yl]-2,6-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 176135704
N-[3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]pyridine-4-carboxamide
CID 11465992
N-[[4-[2-(2-amino-3-pyridinyl)-6-(3-ethoxyphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
CID 58345263
N-[2-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]phenyl]pyridine-4-carboxamide
CID 59852759
2-[3-[2-[2-(4-methylpiperazine-1-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]acetonitrile
CID 69249493
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
CID 73214599
N-(1-((4-amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yl)oxy)-2-methylpropan-2-yl)-2-(1H-benzo[d]imidazol-1-yl)isonicotinamide
CID 85468884
N-(1-((4-amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yl)oxy)-2-methylpropan-2-yl)-2-(2-methyl-1H-benzo[d]imidazol-1-yl)isonicotinamide
CID 85469043

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone (CID 148662273) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone is NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-n5cnc6ccccc65)c4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone?
The InChIKey is NOAKJLFUHNTJBB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N6O4S/c28-26-25-20(16-38(35,36)31-26)6-3-9-23(25)37-15-18-5-4-12-32(14-18)27(34)19-10-11-29-24(13-19)33-17-30-21-7-1-2-8-22(21)33/h1-3,6-11,13,17-18H,4-5,12,14-16H2,(H2,28,31)/t18-/m0/s1.
What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone has a molecular weight of 530.61 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(benzimidazol-1-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 148662273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).