3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C25H29N3O4S2 — CID 41167603

IUPAC3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C25H29N3O4S2/c29-24(19-9-7-11-21(17-19)34(30,31)27-14-5-1-2-6-15-27)28(18-20-10-8-16-32-20)25-26-22-12-3-4-13-23(22)33-25/h3-4,7,9,11-13,17,20H,1-2,5-6,8,10,14-16,18H2/t20-/m0/s1
InChIKeyVDFZVFQRACZOIE-FQEVSTJZSA-N
MW499.66 g/mol
LogP4.69
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 41167603) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID41167603
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C25H29N3O4S2/c29-24(19-9-7-11-21(17-19)34(30,31)27-14-5-1-2-6-15-27)28(18-20-10-8-16-32-20)25-26-22-12-3-4-13-23(22)33-25/h3-4,7,9,11-13,17,20H,1-2,5-6,8,10,14-16,18H2/t20-/m0/s1
InChIKeyVDFZVFQRACZOIE-FQEVSTJZSA-N
XLogP4.69
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-cyano-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780852
N-(1,3-benzothiazol-2-yl)-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4885151
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 44948384
N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16935055
N-(1,3-benzothiazol-2-yl)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8780893
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide
CID 42896285
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 41167603) is 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VDFZVFQRACZOIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c29-24(19-9-7-11-21(17-19)34(30,31)27-14-5-1-2-6-15-27)28(18-20-10-8-16-32-20)25-26-22-12-3-4-13-23(22)33-25/h3-4,7,9,11-13,17,20H,1-2,5-6,8,10,14-16,18H2/t20-/m0/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 41167603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).