1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C17H19N5O3S2 — CID 86266933

IUPAC1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4ncsc4c3)CC2)cn1
InChIInChI=1S/C17H19N5O3S2/c1-20-11-14(10-19-20)27(24,25)22-6-2-5-21(7-8-22)17(23)13-3-4-15-16(9-13)26-12-18-15/h3-4,9-12H,2,5-8H2,1H3
InChIKeyWPZDUXPQUUAMMV-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.57
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 86266933) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID86266933
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Name1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4ncsc4c3)CC2)cn1
InChIInChI=1S/C17H19N5O3S2/c1-20-11-14(10-19-20)27(24,25)22-6-2-5-21(7-8-22)17(23)13-3-4-15-16(9-13)26-12-18-15/h3-4,9-12H,2,5-8H2,1H3
InChIKeyWPZDUXPQUUAMMV-UHFFFAOYSA-N
XLogP1.57
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961924
2-[6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89967506
N-[4-[4-hydroxy-4-(1-methylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90419019
N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90419995
N-[4-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90420053
N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86296105
N-(2-(1H-pyrazol-1-yl)ethyl)-N-(4-fluorobenzo[d]thiazol-2-yl)-3-(methylsulfonyl)benzamide
CID 30868567
N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 56744170
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-benzothiazol-6-yl)methanone
CID 57523221
1-(1,3-Benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 70747248
N-(pyrazolo[1,5-a]pyridin-5-yl)benzo[d]thiazole-6-carboxamide
CID 91629367
N-(2-(1H-pyrazol-1-yl)ethyl)-N-(4,6-dimethylbenzo[d]thiazol-2-yl)-3-(methylthio)benzamide
CID 30868484

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 86266933) is 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4ncsc4c3)CC2)cn1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is WPZDUXPQUUAMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-20-11-14(10-19-20)27(24,25)22-6-2-5-21(7-8-22)17(23)13-3-4-15-16(9-13)26-12-18-15/h3-4,9-12H,2,5-8H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 405.51 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86266933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).