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

C21H27N5O2S — CID 8849031

IUPAC(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)nc2ccccc2c1=O
InChIInChI=1S/C21H27N5O2S/c1-7-12(2)26-20(28)16-10-8-9-11-17(16)22-21(26)29-15(5)19(27)23-18-13(3)24-25(6)14(18)4/h8-12,15H,7H2,1-6H3,(H,23,27)/t12-,15-/m0/s1
InChIKeyFERCNFBYUCOFCO-WFASDCNBSA-N
MW413.55 g/mol
LogP3.84
Rot. Bonds6

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

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8849031) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8849031
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)nc2ccccc2c1=O
InChIInChI=1S/C21H27N5O2S/c1-7-12(2)26-20(28)16-10-8-9-11-17(16)22-21(26)29-15(5)19(27)23-18-13(3)24-25(6)14(18)4/h8-12,15H,7H2,1-6H3,(H,23,27)/t12-,15-/m0/s1
InChIKeyFERCNFBYUCOFCO-WFASDCNBSA-N
XLogP3.84
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 18203456
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610477
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8726917
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 30238346
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8727328
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 8727091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8849031) is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is CC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is FERCNFBYUCOFCO-WFASDCNBSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-7-12(2)26-20(28)16-10-8-9-11-17(16)22-21(26)29-15(5)19(27)23-18-13(3)24-25(6)14(18)4/h8-12,15H,7H2,1-6H3,(H,23,27)/t12-,15-/m0/s1.
What are the key properties of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 413.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8849031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).