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

C32H34N6O5S — CID 134277653

IUPACN-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(=O)C5CCOCC5)ccc43)C2)C1
InChIInChI=1S/C32H34N6O5S/c1-3-28(39)37-11-10-32(18-37)15-22(16-32)38-24-5-4-21(36(2)30(41)20-8-12-42-13-9-20)14-23(24)34-31(38)35-29(40)27-7-6-26(44-27)25-17-33-19-43-25/h3-7,14,17,19-20,22H,1,8-13,15-16,18H2,2H3,(H,34,35,40)
InChIKeyACWBHJAIEPRBBS-UHFFFAOYSA-N
MW614.73 g/mol
LogP5.13
Rot. Bonds7

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

N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide (PubChem CID 134277653) has the molecular formula C32H34N6O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide
PubChem CID134277653
Molecular FormulaC32H34N6O5S
Molecular Weight614.73 g/mol
Exact Mass614.23
IUPAC NameN-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(=O)C5CCOCC5)ccc43)C2)C1
InChIInChI=1S/C32H34N6O5S/c1-3-28(39)37-11-10-32(18-37)15-22(16-32)38-24-5-4-21(36(2)30(41)20-8-12-42-13-9-20)14-23(24)34-31(38)35-29(40)27-7-6-26(44-27)25-17-33-19-43-25/h3-7,14,17,19-20,22H,1,8-13,15-16,18H2,2H3,(H,34,35,40)
InChIKeyACWBHJAIEPRBBS-UHFFFAOYSA-N
XLogP5.13
TPSA122.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.13
H-Bond Donors ≤ 51
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-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide?
The IUPAC name of N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide (CID 134277653) is N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide?
The canonical SMILES for N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(=O)C5CCOCC5)ccc43)C2)C1.
What is the InChIKey of N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide?
The InChIKey is ACWBHJAIEPRBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5S/c1-3-28(39)37-11-10-32(18-37)15-22(16-32)38-24-5-4-21(36(2)30(41)20-8-12-42-13-9-20)14-23(24)34-31(38)35-29(40)27-7-6-26(44-27)25-17-33-19-43-25/h3-7,14,17,19-20,22H,1,8-13,15-16,18H2,2H3,(H,34,35,40).
What are the key properties of N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide?
N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide has a molecular weight of 614.73 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]oxane-4-carboxamide is sourced from PubChem (CID 134277653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).