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

C24H26ClN5O3S — CID 57461532

IUPAC3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1
InChIInChI=1S/C24H26ClN5O3S/c25-20-12-26-24(34-20)29-22(32)19(10-14-4-2-1-3-5-14)30-13-27-18-11-15(6-9-17(18)23(30)33)21(31)28-16-7-8-16/h6,9,11-14,16,19H,1-5,7-8,10H2,(H,28,31)(H,26,29,32)
InChIKeyRRGQZTBCWCTGHA-UHFFFAOYSA-N
MW500.02 g/mol
LogP4.55
Rot. Bonds7

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

3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (PubChem CID 57461532) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
PubChem CID57461532
Molecular FormulaC24H26ClN5O3S
Molecular Weight500.02 g/mol
Exact Mass499.14
IUPAC Name3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1
InChIInChI=1S/C24H26ClN5O3S/c25-20-12-26-24(34-20)29-22(32)19(10-14-4-2-1-3-5-14)30-13-27-18-11-15(6-9-17(18)23(30)33)21(31)28-16-7-8-16/h6,9,11-14,16,19H,1-5,7-8,10H2,(H,28,31)(H,26,29,32)
InChIKeyRRGQZTBCWCTGHA-UHFFFAOYSA-N
XLogP4.55
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (CID 57461532) is 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is O=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)cnc2c1.
What is the InChIKey of 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is RRGQZTBCWCTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c25-20-12-26-24(34-20)29-22(32)19(10-14-4-2-1-3-5-14)30-13-27-18-11-15(6-9-17(18)23(30)33)21(31)28-16-7-8-16/h6,9,11-14,16,19H,1-5,7-8,10H2,(H,28,31)(H,26,29,32).
What are the key properties of 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 500.02 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 57461532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).