(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H31N3O3S — CID 8578602

IUPAC(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)NC2CCCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O3S/c1-16(20(26)23-17-10-5-3-4-6-11-17)29-22-24-19-13-8-7-12-18(19)21(27)25(22)14-9-15-28-2/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyPDMZUQHFDSQCTO-MRXNPFEDSA-N
MW417.58 g/mol
LogP3.75
Rot. Bonds8

About (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 8578602) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID8578602
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCCn1c(S[C@H](C)C(=O)NC2CCCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O3S/c1-16(20(26)23-17-10-5-3-4-6-11-17)29-22-24-19-13-8-7-12-18(19)21(27)25(22)14-9-15-28-2/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyPDMZUQHFDSQCTO-MRXNPFEDSA-N
XLogP3.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
methyl 2-[2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647638
N-cyclopentyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3620871
(2S)-N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876016
N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18777264
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134037750
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939625
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939624
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 8578602) is (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COCCCn1c(S[C@H](C)C(=O)NC2CCCCCC2)nc2ccccc2c1=O.
What is the InChIKey of (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is PDMZUQHFDSQCTO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-16(20(26)23-17-10-5-3-4-6-11-17)29-22-24-19-13-8-7-12-18(19)21(27)25(22)14-9-15-28-2/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 417.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 8578602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).