(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C22H29N5O2S — CID 9329518

IUPAC(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2ccnn2[C@@H](C)CC)nc2ccccc2c1=O
InChIInChI=1S/C22H29N5O2S/c1-5-7-14-26-21(29)17-10-8-9-11-18(17)24-22(26)30-16(4)20(28)25-19-12-13-23-27(19)15(3)6-2/h8-13,15-16H,5-7,14H2,1-4H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyXACOTHCSHVMXPP-HOTGVXAUSA-N
MW427.57 g/mol
LogP4.48
Rot. Bonds9

About (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 9329518) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID9329518
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2ccnn2[C@@H](C)CC)nc2ccccc2c1=O
InChIInChI=1S/C22H29N5O2S/c1-5-7-14-26-21(29)17-10-8-9-11-18(17)24-22(26)30-16(4)20(28)25-19-12-13-23-27(19)15(3)6-2/h8-13,15-16H,5-7,14H2,1-4H3,(H,25,28)/t15-,16-/m0/s1
InChIKeyXACOTHCSHVMXPP-HOTGVXAUSA-N
XLogP4.48
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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(2S)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 31127878
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
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(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25351950
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 9329578
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 9329518) is (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is CCCCn1c(S[C@@H](C)C(=O)Nc2ccnn2[C@@H](C)CC)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is XACOTHCSHVMXPP-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-5-7-14-26-21(29)17-10-8-9-11-18(17)24-22(26)30-16(4)20(28)25-19-12-13-23-27(19)15(3)6-2/h8-13,15-16H,5-7,14H2,1-4H3,(H,25,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 427.57 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 9329518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).