N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C20H19ClN6O2S — CID 47046697

IUPACN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3nc(N4CCCC4)ncc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN6O2S/c1-12(28)23-14-6-4-13(5-7-14)16-11-30-20(24-16)26-18(29)17-15(21)10-22-19(25-17)27-8-2-3-9-27/h4-7,10-11H,2-3,8-9H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyKSKJMNWYLFOVJM-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.06
Rot. Bonds5

About N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 47046697) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID47046697
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3nc(N4CCCC4)ncc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN6O2S/c1-12(28)23-14-6-4-13(5-7-14)16-11-30-20(24-16)26-18(29)17-15(21)10-22-19(25-17)27-8-2-3-9-27/h4-7,10-11H,2-3,8-9H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyKSKJMNWYLFOVJM-UHFFFAOYSA-N
XLogP4.06
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 47046697) is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)c3nc(N4CCCC4)ncc3Cl)n2)cc1.
What is the InChIKey of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is KSKJMNWYLFOVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-12(28)23-14-6-4-13(5-7-14)16-11-30-20(24-16)26-18(29)17-15(21)10-22-19(25-17)27-8-2-3-9-27/h4-7,10-11H,2-3,8-9H2,1H3,(H,23,28)(H,24,26,29).
What are the key properties of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 47046697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).