N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H31N3O2S — CID 126478593

IUPACN-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)NC3CCCC(C)C3C)ccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-4-5-6-12-25-21(27)17-11-10-16(13-19(17)24-22(25)28)20(26)23-18-9-7-8-14(2)15(18)3/h10-11,13-15,18H,4-9,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyKYKVYODXVQRRMO-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.80
Rot. Bonds6

About N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 126478593) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID126478593
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)NC3CCCC(C)C3C)ccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-4-5-6-12-25-21(27)17-11-10-16(13-19(17)24-22(25)28)20(26)23-18-9-7-8-14(2)15(18)3/h10-11,13-15,18H,4-9,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyKYKVYODXVQRRMO-UHFFFAOYSA-N
XLogP4.80
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.80
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'}

Analyze N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2,3-dimethylcyclohexyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3501248
3-[2-(cyclohexen-1-yl)ethyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4046668
3-[2-(diethylamino)ethyl]-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92694759
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 40782984
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652877
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904700
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 93155352
N-(2,3-dimethylcyclohexyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 3236914
3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 35247625
3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652866
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 126478593) is N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCCCCn1c(=S)[nH]c2cc(C(=O)NC3CCCC(C)C3C)ccc2c1=O.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is KYKVYODXVQRRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-5-6-12-25-21(27)17-11-10-16(13-19(17)24-22(25)28)20(26)23-18-9-7-8-14(2)15(18)3/h10-11,13-15,18H,4-9,12H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 126478593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).