N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide

C23H20ClN5O3S2 — CID 171501621

IUPACN-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(Cl)c(N)nc2c1)C(=O)c1cnc(C2CC2)s1
InChIInChI=1S/C23H20ClN5O3S2/c1-34(31,32)22-18(3-2-8-26-22)29(23(30)19-11-27-21(33-19)14-6-7-14)12-13-4-5-15-10-16(24)20(25)28-17(15)9-13/h2-5,8-11,14H,6-7,12H2,1H3,(H2,25,28)
InChIKeyUOPCZWXSBJQMPV-UHFFFAOYSA-N
MW514.03 g/mol
LogP4.45
Rot. Bonds6

About N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide

N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide (PubChem CID 171501621) has the molecular formula C23H20ClN5O3S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide
PubChem CID171501621
Molecular FormulaC23H20ClN5O3S2
Molecular Weight514.03 g/mol
Exact Mass513.07
IUPAC NameN-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(Cl)c(N)nc2c1)C(=O)c1cnc(C2CC2)s1
InChIInChI=1S/C23H20ClN5O3S2/c1-34(31,32)22-18(3-2-8-26-22)29(23(30)19-11-27-21(33-19)14-6-7-14)12-13-4-5-15-10-16(24)20(25)28-17(15)9-13/h2-5,8-11,14H,6-7,12H2,1H3,(H2,25,28)
InChIKeyUOPCZWXSBJQMPV-UHFFFAOYSA-N
XLogP4.45
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide (CID 171501621) is N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(Cl)c(N)nc2c1)C(=O)c1cnc(C2CC2)s1.
What is the InChIKey of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UOPCZWXSBJQMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S2/c1-34(31,32)22-18(3-2-8-26-22)29(23(30)19-11-27-21(33-19)14-6-7-14)12-13-4-5-15-10-16(24)20(25)28-17(15)9-13/h2-5,8-11,14H,6-7,12H2,1H3,(H2,25,28).
What are the key properties of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171501621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).