N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C25H28N4O5S2 — CID 90447665

IUPACN-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCN1CCC(C2(CO)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O
InChIInChI=1S/C25H28N4O5S2/c1-28-12-9-19(24(28)32)25(15-30)10-13-29(14-11-25)23(31)17-5-7-18(8-6-17)27-36(33,34)21-4-2-3-20-22(21)26-16-35-20/h2-8,16,19,27,30H,9-15H2,1H3
InChIKeyHJGLNSUJKOUGEN-UHFFFAOYSA-N
MW528.66 g/mol
LogP2.79
Rot. Bonds6

About N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 90447665) has the molecular formula C25H28N4O5S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID90447665
Molecular FormulaC25H28N4O5S2
Molecular Weight528.66 g/mol
Exact Mass528.15
IUPAC NameN-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCN1CCC(C2(CO)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O
InChIInChI=1S/C25H28N4O5S2/c1-28-12-9-19(24(28)32)25(15-30)10-13-29(14-11-25)23(31)17-5-7-18(8-6-17)27-36(33,34)21-4-2-3-20-22(21)26-16-35-20/h2-8,16,19,27,30H,9-15H2,1H3
InChIKeyHJGLNSUJKOUGEN-UHFFFAOYSA-N
XLogP2.79
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 144699523
N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 123178826
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 90447735
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
N-[4-[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-7-sulfonamide
CID 90419831
2-amino-N-[4-[4-formyl-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 146582724
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
CID 171360792

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 90447665) is N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CN1CCC(C2(CO)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O.
What is the InChIKey of N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is HJGLNSUJKOUGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S2/c1-28-12-9-19(24(28)32)25(15-30)10-13-29(14-11-25)23(31)17-5-7-18(8-6-17)27-36(33,34)21-4-2-3-20-22(21)26-16-35-20/h2-8,16,19,27,30H,9-15H2,1H3.
What are the key properties of N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 528.66 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 90447665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).