2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C20H25N5O3S — CID 18203456

IUPAC2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C20H25N5O3S/c1-12-17(13(2)24(4)23-12)22-18(27)14(3)29-20-21-16-9-6-5-8-15(16)19(28)25(20)10-7-11-26/h5-6,8-9,14,26H,7,10-11H2,1-4H3,(H,22,27)
InChIKeyTYPNKNXTQDEFSE-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.25
Rot. Bonds7

About 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 18203456) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID18203456
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C20H25N5O3S/c1-12-17(13(2)24(4)23-12)22-18(27)14(3)29-20-21-16-9-6-5-8-15(16)19(28)25(20)10-7-11-26/h5-6,8-9,14,26H,7,10-11H2,1-4H3,(H,22,27)
InChIKeyTYPNKNXTQDEFSE-UHFFFAOYSA-N
XLogP2.25
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8887862
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
(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-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8849031
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610477
(2S)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2575254
(2S)-N-(3-fluoro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577368
(2S)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 25482344
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 18203456) is 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCO.
What is the InChIKey of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is TYPNKNXTQDEFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-12-17(13(2)24(4)23-12)22-18(27)14(3)29-20-21-16-9-6-5-8-15(16)19(28)25(20)10-7-11-26/h5-6,8-9,14,26H,7,10-11H2,1-4H3,(H,22,27).
What are the key properties of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 415.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 18203456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).