(2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide

C21H32N4O2S — CID 9375533

IUPAC(2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
SMILESCCN(CC)CCCn1c(S[C@@H](C)C(=O)NC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C21H32N4O2S/c1-6-24(7-2)13-10-14-25-20(27)17-11-8-9-12-18(17)23-21(25)28-16(5)19(26)22-15(3)4/h8-9,11-12,15-16H,6-7,10,13-14H2,1-5H3,(H,22,26)/t16-/m0/s1
InChIKeyKELXTSJOFIXTRQ-INIZCTEOSA-N
MW404.58 g/mol
LogP3.13
Rot. Bonds10

About (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide

(2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide (PubChem CID 9375533) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
PubChem CID9375533
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name(2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
SMILESCCN(CC)CCCn1c(S[C@@H](C)C(=O)NC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C21H32N4O2S/c1-6-24(7-2)13-10-14-25-20(27)17-11-8-9-12-18(17)23-21(25)28-16(5)19(26)22-15(3)4/h8-9,11-12,15-16H,6-7,10,13-14H2,1-5H3,(H,22,26)/t16-/m0/s1
InChIKeyKELXTSJOFIXTRQ-INIZCTEOSA-N
XLogP3.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl-[3-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374232
(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27454820
(2R)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 9375491
2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 40727739
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622763
N-tert-butyl-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9375437
(2S)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 8665827
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
dimethyl-[3-[4-oxo-2-[(2S)-1-oxo-1-(propylamino)propan-2-yl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide (CID 9375533) is (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide is CCN(CC)CCCn1c(S[C@@H](C)C(=O)NC(C)C)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is KELXTSJOFIXTRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-6-24(7-2)13-10-14-25-20(27)17-11-8-9-12-18(17)23-21(25)28-16(5)19(26)22-15(3)4/h8-9,11-12,15-16H,6-7,10,13-14H2,1-5H3,(H,22,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide?
(2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 404.58 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 9375533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).