N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C17H20N4O4S — CID 155879912

IUPACN-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCC1CC1)c1noc2c1CC(NS(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C17H20N4O4S/c22-17(19-9-11-3-4-11)16-14-8-12(5-6-15(14)25-20-16)21-26(23,24)13-2-1-7-18-10-13/h1-2,7,10-12,21H,3-6,8-9H2,(H,19,22)
InChIKeyMZTNIPSDKZEONH-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.05
Rot. Bonds6

About N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 155879912) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID155879912
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCC1CC1)c1noc2c1CC(NS(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C17H20N4O4S/c22-17(19-9-11-3-4-11)16-14-8-12(5-6-15(14)25-20-16)21-26(23,24)13-2-1-7-18-10-13/h1-2,7,10-12,21H,3-6,8-9H2,(H,19,22)
InChIKeyMZTNIPSDKZEONH-UHFFFAOYSA-N
XLogP1.05
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-5-[(2-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155875836
N-(cyclopropylmethyl)-5-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871127
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide
CID 155872967
N-(6-oxopiperidin-3-yl)pyridine-3-sulfonamide
CID 63662802
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
N-(cyclobutylmethyl)pyridine-3-sulfonamide
CID 47331342
N-(3-aminocyclobutyl)pyridine-3-sulfonamide
CID 43597835
3-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 55145962
N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
CID 110865617
N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
CID 155875834
5-(pyridin-3-ylsulfonylamino)piperidine-3-carboxylic acid
CID 69069584

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 155879912) is N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCC1CC1)c1noc2c1CC(NS(=O)(=O)c1cccnc1)CC2.
What is the InChIKey of N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is MZTNIPSDKZEONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-17(19-9-11-3-4-11)16-14-8-12(5-6-15(14)25-20-16)21-26(23,24)13-2-1-7-18-10-13/h1-2,7,10-12,21H,3-6,8-9H2,(H,19,22).
What are the key properties of N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 155879912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).