6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide

C25H29N5O2S — CID 175112061

IUPAC6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide
SMILESCc1cc(CN2CCCCC2(C)C)cc2c(=O)[nH]c(-c3cc4sccc4cn3)nc12.NC=O
InChIInChI=1S/C24H26N4OS.CH3NO/c1-15-10-16(14-28-8-5-4-7-24(28,2)3)11-18-21(15)26-22(27-23(18)29)19-12-20-17(13-25-19)6-9-30-20;2-1-3/h6,9-13H,4-5,7-8,14H2,1-3H3,(H,26,27,29);1H,(H2,2,3)
InChIKeyVKWPASSFFQYWRH-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.37
Rot. Bonds3

About 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide

6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide (PubChem CID 175112061) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide.

Molecular Properties

Compound Name6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide
PubChem CID175112061
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide
SMILESCc1cc(CN2CCCCC2(C)C)cc2c(=O)[nH]c(-c3cc4sccc4cn3)nc12.NC=O
InChIInChI=1S/C24H26N4OS.CH3NO/c1-15-10-16(14-28-8-5-4-7-24(28,2)3)11-18-21(15)26-22(27-23(18)29)19-12-20-17(13-25-19)6-9-30-20;2-1-3/h6,9-13H,4-5,7-8,14H2,1-3H3,(H,26,27,29);1H,(H2,2,3)
InChIKeyVKWPASSFFQYWRH-UHFFFAOYSA-N
XLogP4.37
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide?
The IUPAC name of 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide (CID 175112061) is 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide.
What is the SMILES notation for 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide?
The canonical SMILES for 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide is Cc1cc(CN2CCCCC2(C)C)cc2c(=O)[nH]c(-c3cc4sccc4cn3)nc12.NC=O.
What is the InChIKey of 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide?
The InChIKey is VKWPASSFFQYWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS.CH3NO/c1-15-10-16(14-28-8-5-4-7-24(28,2)3)11-18-21(15)26-22(27-23(18)29)19-12-20-17(13-25-19)6-9-30-20;2-1-3/h6,9-13H,4-5,7-8,14H2,1-3H3,(H,26,27,29);1H,(H2,2,3).
What are the key properties of 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide?
6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide has a molecular weight of 463.61 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethylpiperidin-1-yl)methyl]-8-methyl-2-thieno[3,2-c]pyridin-6-yl-3H-quinazolin-4-one;formamide is sourced from PubChem (CID 175112061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).