N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide

C14H19N3O4S — CID 91838527

IUPACN-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NCCC(=O)NCCCc1nc2ccccc2o1
InChIInChI=1S/C14H19N3O4S/c1-22(19,20)16-10-8-13(18)15-9-4-7-14-17-11-5-2-3-6-12(11)21-14/h2-3,5-6,16H,4,7-10H2,1H3,(H,15,18)
InChIKeyQMPFACPKQQDPNQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.82
Rot. Bonds8

About N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide

N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide (PubChem CID 91838527) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide
PubChem CID91838527
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NCCC(=O)NCCCc1nc2ccccc2o1
InChIInChI=1S/C14H19N3O4S/c1-22(19,20)16-10-8-13(18)15-9-4-7-14-17-11-5-2-3-6-12(11)21-14/h2-3,5-6,16H,4,7-10H2,1H3,(H,15,18)
InChIKeyQMPFACPKQQDPNQ-UHFFFAOYSA-N
XLogP0.82
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 118761451
N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
CID 70780601
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 110711828
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylacetamide
CID 110711803
4-(1,3-benzoxazol-2-yl)-N-[2-(4-tert-butylphenoxy)ethyl]butanamide
CID 39278562
4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100511083
4-(1,3-benzoxazol-2-yl)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 100511008
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-(3-methoxyphenyl)propanamide
CID 110711831
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 100510503

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide (CID 91838527) is N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide is CS(=O)(=O)NCCC(=O)NCCCc1nc2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide?
The InChIKey is QMPFACPKQQDPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-22(19,20)16-10-8-13(18)15-9-4-7-14-17-11-5-2-3-6-12(11)21-14/h2-3,5-6,16H,4,7-10H2,1H3,(H,15,18).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide?
N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide has a molecular weight of 325.39 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide is sourced from PubChem (CID 91838527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).