N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide

C26H32N6O2S2 — CID 91533390

IUPACN-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(C)c1ccccc1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C26H32N6O2S2/c1-19-25(20(2)29(3)27-19)36(33,34)30(4)23-11-7-5-9-21(23)13-14-31-15-17-32(18-16-31)26-22-10-6-8-12-24(22)35-28-26/h5-12H,13-18H2,1-4H3
InChIKeyVKXANXIBWKMETF-UHFFFAOYSA-N
MW524.72 g/mol
LogP3.84
Rot. Bonds7

About N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide

N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide (PubChem CID 91533390) has the molecular formula C26H32N6O2S2 and a molecular weight of 524.72 g/mol. Its IUPAC name is N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
PubChem CID91533390
Molecular FormulaC26H32N6O2S2
Molecular Weight524.72 g/mol
Exact Mass524.20
IUPAC NameN-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(C)c1ccccc1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C26H32N6O2S2/c1-19-25(20(2)29(3)27-19)36(33,34)30(4)23-11-7-5-9-21(23)13-14-31-15-17-32(18-16-31)26-22-10-6-8-12-24(22)35-28-26/h5-12H,13-18H2,1-4H3
InChIKeyVKXANXIBWKMETF-UHFFFAOYSA-N
XLogP3.84
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 91371873
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-4-methylthiadiazole-5-carboxamide
CID 91201499
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 91069215
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate
CID 172702111
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 15057460
3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole
CID 155823239
3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea
CID 156704328
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 67699849
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
CID 56943596
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-hydroxy-1,3-dihydroindol-2-one
CID 142020342

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide (CID 91533390) is N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)N(C)c1ccccc1CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide?
The InChIKey is VKXANXIBWKMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S2/c1-19-25(20(2)29(3)27-19)36(33,34)30(4)23-11-7-5-9-21(23)13-14-31-15-17-32(18-16-31)26-22-10-6-8-12-24(22)35-28-26/h5-12H,13-18H2,1-4H3.
What are the key properties of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide?
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide has a molecular weight of 524.72 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91533390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).