N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide

C23H29N5O4S — CID 170148529

IUPACN-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccn(Cc2cc(C)c3c(NS(=O)(=O)CC4CCCCC4)noc3c2)n1
InChIInChI=1S/C23H29N5O4S/c1-3-21(29)24-13-19-9-10-28(25-19)14-18-11-16(2)22-20(12-18)32-26-23(22)27-33(30,31)15-17-7-5-4-6-8-17/h3,9-12,17H,1,4-8,13-15H2,2H3,(H,24,29)(H,26,27)
InChIKeyGAIDWQVTJHGGEU-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.51
Rot. Bonds9

About N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide

N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide (PubChem CID 170148529) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide
PubChem CID170148529
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC NameN-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccn(Cc2cc(C)c3c(NS(=O)(=O)CC4CCCCC4)noc3c2)n1
InChIInChI=1S/C23H29N5O4S/c1-3-21(29)24-13-19-9-10-28(25-19)14-18-11-16(2)22-20(12-18)32-26-23(22)27-33(30,31)15-17-7-5-4-6-8-17/h3,9-12,17H,1,4-8,13-15H2,2H3,(H,24,29)(H,26,27)
InChIKeyGAIDWQVTJHGGEU-UHFFFAOYSA-N
XLogP3.51
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide (CID 170148529) is N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ccn(Cc2cc(C)c3c(NS(=O)(=O)CC4CCCCC4)noc3c2)n1.
What is the InChIKey of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide?
The InChIKey is GAIDWQVTJHGGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-3-21(29)24-13-19-9-10-28(25-19)14-18-11-16(2)22-20(12-18)32-26-23(22)27-33(30,31)15-17-7-5-4-6-8-17/h3,9-12,17H,1,4-8,13-15H2,2H3,(H,24,29)(H,26,27).
What are the key properties of N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide?
N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide has a molecular weight of 471.58 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[3-(cyclohexylmethylsulfonylamino)-4-methyl-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 170148529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).