3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide

C22H24ClN5O3S — CID 71579645

IUPAC3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1
InChIInChI=1S/C22H24ClN5O3S/c1-24-19(29)14-7-8-15-16(10-14)26-12-28(21(15)31)17(9-13-5-3-2-4-6-13)20(30)27-22-25-11-18(23)32-22/h7-8,10-13,17H,2-6,9H2,1H3,(H,24,29)(H,25,27,30)/t17-/m0/s1
InChIKeyHIFGYYPUHYLFJC-KRWDZBQOSA-N
MW473.99 g/mol
LogP4.02
Rot. Bonds6

About 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide

3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide (PubChem CID 71579645) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide
PubChem CID71579645
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESCNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1
InChIInChI=1S/C22H24ClN5O3S/c1-24-19(29)14-7-8-15-16(10-14)26-12-28(21(15)31)17(9-13-5-3-2-4-6-13)20(30)27-22-25-11-18(23)32-22/h7-8,10-13,17H,2-6,9H2,1H3,(H,24,29)(H,25,27,30)/t17-/m0/s1
InChIKeyHIFGYYPUHYLFJC-KRWDZBQOSA-N
XLogP4.02
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide (CID 71579645) is 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide is CNC(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1.
What is the InChIKey of 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is HIFGYYPUHYLFJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-24-19(29)14-7-8-15-16(10-14)26-12-28(21(15)31)17(9-13-5-3-2-4-6-13)20(30)27-22-25-11-18(23)32-22/h7-8,10-13,17H,2-6,9H2,1H3,(H,24,29)(H,25,27,30)/t17-/m0/s1.
What are the key properties of 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide?
3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 71579645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).