(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide

C20H28N4O3S — CID 7855393

IUPAC(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
SMILESCCCCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C20H28N4O3S/c1-4-5-6-9-12-24-18(26)14-10-7-8-11-15(14)22-20(24)28-16(13(2)3)17(25)23-19(21)27/h7-8,10-11,13,16H,4-6,9,12H2,1-3H3,(H3,21,23,25,27)/t16-/m0/s1
InChIKeyPVCLLCCPCAIZEY-INIZCTEOSA-N
MW404.54 g/mol
LogP3.29
Rot. Bonds9

About (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide

(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide (PubChem CID 7855393) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
PubChem CID7855393
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
SMILESCCCCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C20H28N4O3S/c1-4-5-6-9-12-24-18(26)14-10-7-8-11-15(14)22-20(24)28-16(13(2)3)17(25)23-19(21)27/h7-8,10-11,13,16H,4-6,9,12H2,1-3H3,(H3,21,23,25,27)/t16-/m0/s1
InChIKeyPVCLLCCPCAIZEY-INIZCTEOSA-N
XLogP3.29
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide 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

(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7803396
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3994935
(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7438596
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N,3-trimethylbutanamide
CID 48730377
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46619223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide (CID 7855393) is (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide is CCCCCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide?
The InChIKey is PVCLLCCPCAIZEY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-5-6-9-12-24-18(26)14-10-7-8-11-15(14)22-20(24)28-16(13(2)3)17(25)23-19(21)27/h7-8,10-11,13,16H,4-6,9,12H2,1-3H3,(H3,21,23,25,27)/t16-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide?
(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide has a molecular weight of 404.54 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide is sourced from PubChem (CID 7855393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).