N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

About N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 142287346) has the molecular formula C30H35F2N5O2S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name	N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID	142287346
Molecular Formula	C30H35F2N5O2S
Molecular Weight	567.71 g/mol
Exact Mass	567.25
IUPAC Name	N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILES	C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CCCCC5)ccc43)C2)C1
InChI	InChI=1S/C30H35F2N5O2S/c1-2-26(38)36-13-12-30(18-36)15-21(16-30)37-23-9-8-19(17-33-20-6-4-3-5-7-20)14-22(23)34-29(37)35-28(39)25-11-10-24(40-25)27(31)32/h2,8-11,14,20-21,27,33H,1,3-7,12-13,15-18H2,(H,34,35,39)
InChIKey	VSFCUGQMUFWILQ-UHFFFAOYSA-N
XLogP	6.45
TPSA	79.26 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 142287346) is N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CCCCC5)ccc43)C2)C1.

What is the InChIKey of N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

The InChIKey is VSFCUGQMUFWILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O2S/c1-2-26(38)36-13-12-30(18-36)15-21(16-30)37-23-9-8-19(17-33-20-6-4-3-5-7-20)14-22(23)34-29(37)35-28(39)25-11-10-24(40-25)27(31)32/h2,8-11,14,20-21,27,33H,1,3-7,12-13,15-18H2,(H,34,35,39).

What are the key properties of N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?

N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 567.71 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(cyclohexylamino)methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 142287346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).