N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide

C22H27ClN4O2S — CID 71909188

IUPACN-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCCC2C2CCCN2C(C)=O)cs1
InChIInChI=1S/C22H27ClN4O2S/c1-15(28)26-11-5-9-21(26)20-8-4-10-25(20)13-18-14-30-22(24-18)27(16(2)29)19-7-3-6-17(23)12-19/h3,6-7,12,14,20-21H,4-5,8-11,13H2,1-2H3
InChIKeyKPWUQYDPWJNTPK-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.46
Rot. Bonds5

About N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide

N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 71909188) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
PubChem CID71909188
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC NameN-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCCC2C2CCCN2C(C)=O)cs1
InChIInChI=1S/C22H27ClN4O2S/c1-15(28)26-11-5-9-21(26)20-8-4-10-25(20)13-18-14-30-22(24-18)27(16(2)29)19-7-3-6-17(23)12-19/h3,6-7,12,14,20-21H,4-5,8-11,13H2,1-2H3
InChIKeyKPWUQYDPWJNTPK-UHFFFAOYSA-N
XLogP4.46
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide (CID 71909188) is N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide is CC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCCC2C2CCCN2C(C)=O)cs1.
What is the InChIKey of N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is KPWUQYDPWJNTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-15(28)26-11-5-9-21(26)20-8-4-10-25(20)13-18-14-30-22(24-18)27(16(2)29)19-7-3-6-17(23)12-19/h3,6-7,12,14,20-21H,4-5,8-11,13H2,1-2H3.
What are the key properties of N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide?
N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 447.00 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 71909188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).