4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C27H28N4O4S2 — CID 43966043

IUPAC4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12
InChIInChI=1S/C27H28N4O4S2/c1-35-23-9-6-10-24-25(23)29-27(36-24)31(19-20-8-7-15-28-18-20)26(32)21-11-13-22(14-12-21)37(33,34)30-16-4-2-3-5-17-30/h6-15,18H,2-5,16-17,19H2,1H3
InChIKeyZDTVFEKLERKFFU-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.11
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966043) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966043
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12
InChIInChI=1S/C27H28N4O4S2/c1-35-23-9-6-10-24-25(23)29-27(36-24)31(19-20-8-7-15-28-18-20)26(32)21-11-13-22(14-12-21)37(33,34)30-16-4-2-3-5-17-30/h6-15,18H,2-5,16-17,19H2,1H3
InChIKeyZDTVFEKLERKFFU-UHFFFAOYSA-N
XLogP5.11
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43966050
4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41364434
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966488
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930257
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966073
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966024
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939238
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965826
3,5-dichloro-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983361
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966142

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966043) is 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ZDTVFEKLERKFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-35-23-9-6-10-24-25(23)29-27(36-24)31(19-20-8-7-15-28-18-20)26(32)21-11-13-22(14-12-21)37(33,34)30-16-4-2-3-5-17-30/h6-15,18H,2-5,16-17,19H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 536.68 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).