4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide

C26H30N4O3S — CID 98303807

IUPAC4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H]1[C@H](n2c(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C26H30N4O3S/c1-15-7-6-10-22(16(15)2)30-25(33)20-8-4-5-9-21(20)29-26(30)34-17(3)24(32)28-19-13-11-18(12-14-19)23(27)31/h4-5,8-9,11-17,22H,6-7,10H2,1-3H3,(H2,27,31)(H,28,32)/t15-,16-,17-,22+/m0/s1
InChIKeyGQJUIRRNAZNTIZ-ACTFIFLWSA-N
MW478.62 g/mol
LogP4.61
Rot. Bonds6

About 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide

4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide (PubChem CID 98303807) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
PubChem CID98303807
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H]1[C@H](n2c(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)CCC[C@@H]1C
InChIInChI=1S/C26H30N4O3S/c1-15-7-6-10-22(16(15)2)30-25(33)20-8-4-5-9-21(20)29-26(30)34-17(3)24(32)28-19-13-11-18(12-14-19)23(27)31/h4-5,8-9,11-17,22H,6-7,10H2,1-3H3,(H2,27,31)(H,28,32)/t15-,16-,17-,22+/m0/s1
InChIKeyGQJUIRRNAZNTIZ-ACTFIFLWSA-N
XLogP4.61
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide
CID 8980730
(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11911181
4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
CID 42985932
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 11911163
(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980651
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980654
2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 11892358
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926043
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926045
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide (CID 98303807) is 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide is C[C@@H]1[C@H](n2c(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)CCC[C@@H]1C.
What is the InChIKey of 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
The InChIKey is GQJUIRRNAZNTIZ-ACTFIFLWSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-15-7-6-10-22(16(15)2)30-25(33)20-8-4-5-9-21(20)29-26(30)34-17(3)24(32)28-19-13-11-18(12-14-19)23(27)31/h4-5,8-9,11-17,22H,6-7,10H2,1-3H3,(H2,27,31)(H,28,32)/t15-,16-,17-,22+/m0/s1.
What are the key properties of 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide has a molecular weight of 478.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 98303807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).