N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C32H36N6O4S — CID 134277696

IUPACN-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(CNC5CCC(O)CC5)ccc43)C2)C1
InChIInChI=1S/C32H36N6O4S/c1-2-29(40)37-12-11-32(18-37)14-22(15-32)38-25-8-3-20(16-34-21-4-6-23(39)7-5-21)13-24(25)35-31(38)36-30(41)28-10-9-27(43-28)26-17-33-19-42-26/h2-3,8-10,13,17,19,21-23,34,39H,1,4-7,11-12,14-16,18H2,(H,35,36,41)
InChIKeyUNSFWPUQRXYWKE-UHFFFAOYSA-N
MW600.75 g/mol
LogP5.14
Rot. Bonds8

About N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 134277696) has the molecular formula C32H36N6O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID134277696
Molecular FormulaC32H36N6O4S
Molecular Weight600.75 g/mol
Exact Mass600.25
IUPAC NameN-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(CNC5CCC(O)CC5)ccc43)C2)C1
InChIInChI=1S/C32H36N6O4S/c1-2-29(40)37-12-11-32(18-37)14-22(15-32)38-25-8-3-20(16-34-21-4-6-23(39)7-5-21)13-24(25)35-31(38)36-30(41)28-10-9-27(43-28)26-17-33-19-42-26/h2-3,8-10,13,17,19,21-23,34,39H,1,4-7,11-12,14-16,18H2,(H,35,36,41)
InChIKeyUNSFWPUQRXYWKE-UHFFFAOYSA-N
XLogP5.14
TPSA125.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 134277696) is N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(CNC5CCC(O)CC5)ccc43)C2)C1.
What is the InChIKey of N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is UNSFWPUQRXYWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4S/c1-2-29(40)37-12-11-32(18-37)14-22(15-32)38-25-8-3-20(16-34-21-4-6-23(39)7-5-21)13-24(25)35-31(38)36-30(41)28-10-9-27(43-28)26-17-33-19-42-26/h2-3,8-10,13,17,19,21-23,34,39H,1,4-7,11-12,14-16,18H2,(H,35,36,41).
What are the key properties of N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 600.75 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134277696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).