N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

C23H34N4O4S2 — CID 53106175

IUPACN-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NCCCN4CCCCCC4)CC3)ccc21
InChIInChI=1S/C23H34N4O4S2/c1-25-20-8-7-19(17-21(20)32-23(25)29)33(30,31)27-15-9-18(10-16-27)22(28)24-11-6-14-26-12-4-2-3-5-13-26/h7-8,17-18H,2-6,9-16H2,1H3,(H,24,28)
InChIKeyCKVXTPOAWRXSTI-UHFFFAOYSA-N
MW494.68 g/mol
LogP2.38
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 53106175) has the molecular formula C23H34N4O4S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID53106175
Molecular FormulaC23H34N4O4S2
Molecular Weight494.68 g/mol
Exact Mass494.20
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NCCCN4CCCCCC4)CC3)ccc21
InChIInChI=1S/C23H34N4O4S2/c1-25-20-8-7-19(17-21(20)32-23(25)29)33(30,31)27-15-9-18(10-16-27)22(28)24-11-6-14-26-12-4-2-3-5-13-26/h7-8,17-18H,2-6,9-16H2,1H3,(H,24,28)
InChIKeyCKVXTPOAWRXSTI-UHFFFAOYSA-N
XLogP2.38
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106120
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
N-(3-piperidin-1-ylpropyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 27743802
1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 53106135
N-[(2R)-1-(furan-2-yl)propan-2-yl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 95085354
1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 53106312
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55717991
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53106217
1-(1-ethylindol-5-yl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 20966208
N-benzyl-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106373
N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 95085367
N-cyclopropyl-1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106285

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (CID 53106175) is N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is Cn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NCCCN4CCCCCC4)CC3)ccc21.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is CKVXTPOAWRXSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S2/c1-25-20-8-7-19(17-21(20)32-23(25)29)33(30,31)27-15-9-18(10-16-27)22(28)24-11-6-14-26-12-4-2-3-5-13-26/h7-8,17-18H,2-6,9-16H2,1H3,(H,24,28).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53106175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).