N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide

About N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide

N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide (PubChem CID 134277824) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name	N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
PubChem CID	134277824
Molecular Formula	C27H26N6O3S
Molecular Weight	514.61 g/mol
Exact Mass	514.18
IUPAC Name	N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide
SMILES	C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4cc(CO)ccc43)C2)C1
InChI	InChI=1S/C27H26N6O3S/c1-2-24(35)32-8-7-27(15-32)10-19(11-27)33-21-4-3-17(14-34)9-20(21)30-26(33)31-25(36)23-6-5-22(37-23)18-12-28-16-29-13-18/h2-6,9,12-13,16,19,34H,1,7-8,10-11,14-15H2,(H,30,31,36)
InChIKey	UITFXMJLCNZEOF-UHFFFAOYSA-N
XLogP	4.04
TPSA	113.24 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?

The IUPAC name of N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide (CID 134277824) is N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide.

What is the SMILES notation for N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?

The canonical SMILES for N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cncnc5)s4)nc4cc(CO)ccc43)C2)C1.

What is the InChIKey of N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?

The InChIKey is UITFXMJLCNZEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-2-24(35)32-8-7-27(15-32)10-19(11-27)33-21-4-3-17(14-34)9-20(21)30-26(33)31-25(36)23-6-5-22(37-23)18-12-28-16-29-13-18/h2-6,9,12-13,16,19,34H,1,7-8,10-11,14-15H2,(H,30,31,36).

What are the key properties of N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide?

N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-pyrimidin-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 134277824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).