4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide

C21H29N3O2S — CID 15994429

IUPAC4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide
SMILESCCCCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O2S/c1-2-3-6-13-22-19(25)16-11-9-15(10-12-16)14-24-20(26)17-7-4-5-8-18(17)23-21(24)27/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H,22,25)(H,23,27)
InChIKeyMCBNMQCJRYPSEE-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.17
Rot. Bonds7

About 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide

4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide (PubChem CID 15994429) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide
PubChem CID15994429
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide
SMILESCCCCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O2S/c1-2-3-6-13-22-19(25)16-11-9-15(10-12-16)14-24-20(26)17-7-4-5-8-18(17)23-21(24)27/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H,22,25)(H,23,27)
InChIKeyMCBNMQCJRYPSEE-UHFFFAOYSA-N
XLogP4.17
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide (CID 15994429) is 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide is CCCCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide?
The InChIKey is MCBNMQCJRYPSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-2-3-6-13-22-19(25)16-11-9-15(10-12-16)14-24-20(26)17-7-4-5-8-18(17)23-21(24)27/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide?
4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide has a molecular weight of 387.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-pentylcyclohexane-1-carboxamide is sourced from PubChem (CID 15994429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).