N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide

C18H18N6O4S — CID 134190063

IUPACN-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C18H18N6O4S/c1-29(26,27)9-3-8-20-18(25)15-12-6-5-11(10-14(12)28-24-15)21-17-16-13(22-23-17)4-2-7-19-16/h2,4-7,10H,3,8-9H2,1H3,(H,20,25)(H2,21,22,23)
InChIKeyCCTYTFFHTOJWCL-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.01
Rot. Bonds7

About N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide

N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide (PubChem CID 134190063) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide
PubChem CID134190063
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC NameN-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C18H18N6O4S/c1-29(26,27)9-3-8-20-18(25)15-12-6-5-11(10-14(12)28-24-15)21-17-16-13(22-23-17)4-2-7-19-16/h2,4-7,10H,3,8-9H2,1H3,(H,20,25)(H2,21,22,23)
InChIKeyCCTYTFFHTOJWCL-UHFFFAOYSA-N
XLogP2.01
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide (CID 134190063) is N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide is CS(=O)(=O)CCCNC(=O)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide?
The InChIKey is CCTYTFFHTOJWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-29(26,27)9-3-8-20-18(25)15-12-6-5-11(10-14(12)28-24-15)21-17-16-13(22-23-17)4-2-7-19-16/h2,4-7,10H,3,8-9H2,1H3,(H,20,25)(H2,21,22,23).
What are the key properties of N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide?
N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 134190063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).