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

C22H29N5O2S — CID 8887862

IUPAC(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C22H29N5O2S/c1-13(2)11-12-27-21(29)17-9-7-8-10-18(17)23-22(27)30-16(5)20(28)24-19-14(3)25-26(6)15(19)4/h7-10,13,16H,11-12H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeyJNTUXFVEDGDSFU-INIZCTEOSA-N
MW427.57 g/mol
LogP3.91
Rot. Bonds7

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

(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8887862) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8887862
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C22H29N5O2S/c1-13(2)11-12-27-21(29)17-9-7-8-10-18(17)23-22(27)30-16(5)20(28)24-19-14(3)25-26(6)15(19)4/h7-10,13,16H,11-12H2,1-6H3,(H,24,28)/t16-/m0/s1
InChIKeyJNTUXFVEDGDSFU-INIZCTEOSA-N
XLogP3.91
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 18203456
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
(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
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805
(2S)-N-(2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7713139
(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7713148
(2R)-N-(4-ethylphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465770
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41041760
(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
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8887862) is (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(C)C.
What is the InChIKey of (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is JNTUXFVEDGDSFU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-13(2)11-12-27-21(29)17-9-7-8-10-18(17)23-22(27)30-16(5)20(28)24-19-14(3)25-26(6)15(19)4/h7-10,13,16H,11-12H2,1-6H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 427.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8887862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).