N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C25H27N5O4S2 — CID 86296105

IUPACN-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIInChI=1S/C25H27N5O4S2/c1-2-30-16-18(15-27-30)14-25(32)10-12-29(13-11-25)24(31)19-6-8-20(9-7-19)28-36(33,34)22-5-3-4-21-23(22)26-17-35-21/h3-9,15-17,28,32H,2,10-14H2,1H3
InChIKeyOHYUUDFCFNTNSM-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.52
Rot. Bonds7

About N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 86296105) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID86296105
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC NameN-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIInChI=1S/C25H27N5O4S2/c1-2-30-16-18(15-27-30)14-25(32)10-12-29(13-11-25)24(31)19-6-8-20(9-7-19)28-36(33,34)22-5-3-4-21-23(22)26-17-35-21/h3-9,15-17,28,32H,2,10-14H2,1H3
InChIKeyOHYUUDFCFNTNSM-UHFFFAOYSA-N
XLogP3.52
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide with MolForge

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Related Compounds

N-(4-(4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl)phenyl)benzo[d]thiazole-4-sulfonamide
CID 78427635
6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 78427764
N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 78427766
(E)-N-(4-(4-hydroxy-4-(4,4,4-trifluorobut-1-enyl)piperidine-1-carbonyl)phenyl)benzo[d]thiazole-4-sulfonamide
CID 78427900
N-(4-(4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl)phenyl) benzo[d]thiazole-4-sulfonamide
CID 78427901
N-[4-[4-hydroxy-4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 78428027
N-[4-[4-hydroxy-4-(methylsulfonylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86295679
N-[4-[4-(4-chloro-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86295886
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86296322
7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86296710
N-[4-[4-hydroxy-4-(3-methylbutyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90418896
N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90418914

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 86296105) is N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1.
What is the InChIKey of N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is OHYUUDFCFNTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-2-30-16-18(15-27-30)14-25(32)10-12-29(13-11-25)24(31)19-6-8-20(9-7-19)28-36(33,34)22-5-3-4-21-23(22)26-17-35-21/h3-9,15-17,28,32H,2,10-14H2,1H3.
What are the key properties of N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 525.66 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 86296105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).