N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C20H22N4O3S2 — CID 112825032

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)Nc2ccccc2-c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H22N4O3S2/c1-29(26,27)24-12-6-11-23(13-14-24)20(25)22-16-8-3-2-7-15(16)19-21-17-9-4-5-10-18(17)28-19/h2-5,7-10H,6,11-14H2,1H3,(H,22,25)
InChIKeyJTFXPLDBDITYIA-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.46
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 112825032) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID112825032
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)Nc2ccccc2-c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H22N4O3S2/c1-29(26,27)24-12-6-11-23(13-14-24)20(25)22-16-8-3-2-7-15(16)19-21-17-9-4-5-10-18(17)28-19/h2-5,7-10H,6,11-14H2,1H3,(H,22,25)
InChIKeyJTFXPLDBDITYIA-UHFFFAOYSA-N
XLogP3.46
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-hydroxy-3-methylpiperidine-1-carboxamide
CID 126784409
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2235201
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide
CID 86897139
N-[2-(2-fluorophenyl)-1,3-benzothiazol-5-yl]piperidine-1-carboxamide
CID 130247403
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55606343
(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40878885

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 112825032) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)Nc2ccccc2-c2nc3ccccc3s2)CC1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is JTFXPLDBDITYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-29(26,27)24-12-6-11-23(13-14-24)20(25)22-16-8-3-2-7-15(16)19-21-17-9-4-5-10-18(17)28-19/h2-5,7-10H,6,11-14H2,1H3,(H,22,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112825032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).