5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

About 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277599) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name	5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID	134277599
Molecular Formula	C28H31F2N5O3S
Molecular Weight	555.65 g/mol
Exact Mass	555.21
IUPAC Name	5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILES	C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN5CCOCC5)ccc43)C2)C1
InChI	InChI=1S/C28H31F2N5O3S/c1-2-24(36)34-8-7-28(17-34)14-19(15-28)35-21-4-3-18(16-33-9-11-38-12-10-33)13-20(21)31-27(35)32-26(37)23-6-5-22(39-23)25(29)30/h2-6,13,19,25H,1,7-12,14-17H2,(H,31,32,37)
InChIKey	PWBFGGSRGAQQKP-UHFFFAOYSA-N
XLogP	4.86
TPSA	79.70 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277599) is 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN5CCOCC5)ccc43)C2)C1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is PWBFGGSRGAQQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-2-24(36)34-8-7-28(17-34)14-19(15-28)35-21-4-3-18(16-33-9-11-38-12-10-33)13-20(21)31-27(35)32-26(37)23-6-5-22(39-23)25(29)30/h2-6,13,19,25H,1,7-12,14-17H2,(H,31,32,37).

What are the key properties of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).