(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide

C18H24N4O4S — CID 2488502

IUPAC(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(C)OCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4S/c1-11(2)26-10-6-9-22-16(24)13-7-4-5-8-14(13)20-18(22)27-12(3)15(23)21-17(19)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H3,19,21,23,25)/t12-/m0/s1
InChIKeyNSHGQQITMPPOAK-LBPRGKRZSA-N
MW392.48 g/mol
LogP1.89
Rot. Bonds8

About (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide

(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide (PubChem CID 2488502) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
PubChem CID2488502
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
SMILESCC(C)OCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C18H24N4O4S/c1-11(2)26-10-6-9-22-16(24)13-7-4-5-8-14(13)20-18(22)27-12(3)15(23)21-17(19)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H3,19,21,23,25)/t12-/m0/s1
InChIKeyNSHGQQITMPPOAK-LBPRGKRZSA-N
XLogP1.89
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805
N-(4-methylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510466
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3994935
N-(4-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510449
(2S)-N-carbamoyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7803396
(2R)-N-(3-methoxyphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42156454
(2S)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638620
2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 25487362
N-benzyl-N-ethyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42975957
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
(2S)-N-carbamoyl-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7855393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide (CID 2488502) is (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide is CC(C)OCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
The InChIKey is NSHGQQITMPPOAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-11(2)26-10-6-9-22-16(24)13-7-4-5-8-14(13)20-18(22)27-12(3)15(23)21-17(19)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H3,19,21,23,25)/t12-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide?
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 392.48 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2488502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).