1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide

C16H21ClN4O4S — CID 155497627

IUPAC1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1CCCN(c2nc3cc(Cl)ccc3o2)C1
InChIInChI=1S/C16H21ClN4O4S/c1-26(23,24)19-7-6-18-15(22)11-3-2-8-21(10-11)16-20-13-9-12(17)4-5-14(13)25-16/h4-5,9,11,19H,2-3,6-8,10H2,1H3,(H,18,22)
InChIKeyHDJNHMLZMNYGLD-UHFFFAOYSA-N
MW400.89 g/mol
LogP1.36
Rot. Bonds6

About 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide

1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide (PubChem CID 155497627) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
PubChem CID155497627
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC Name1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1CCCN(c2nc3cc(Cl)ccc3o2)C1
InChIInChI=1S/C16H21ClN4O4S/c1-26(23,24)19-7-6-18-15(22)11-3-2-8-21(10-11)16-20-13-9-12(17)4-5-14(13)25-16/h4-5,9,11,19H,2-3,6-8,10H2,1H3,(H,18,22)
InChIKeyHDJNHMLZMNYGLD-UHFFFAOYSA-N
XLogP1.36
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 154567273
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
CID 154818376
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 155505078
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155800806
1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid
CID 163333712
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanesulfonamide
CID 166603296
1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-amine;hydrochloride
CID 90484315
1-(1,3-benzoxazol-2-yl)-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 3654131
1-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 154817860
N-(2-acetamidoethyl)-1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 154570414
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 95555683
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide (CID 155497627) is 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide is CS(=O)(=O)NCCNC(=O)C1CCCN(c2nc3cc(Cl)ccc3o2)C1.
What is the InChIKey of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide?
The InChIKey is HDJNHMLZMNYGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4S/c1-26(23,24)19-7-6-18-15(22)11-3-2-8-21(10-11)16-20-13-9-12(17)4-5-14(13)25-16/h4-5,9,11,19H,2-3,6-8,10H2,1H3,(H,18,22).
What are the key properties of 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide?
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 155497627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).