2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide

C20H22Cl2N4O2S — CID 118112647

IUPAC2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C20H22Cl2N4O2S/c21-15-4-3-14(16(22)9-15)10-24-19(27)17-11-23-18(29-17)12-25-5-7-26(8-6-25)20(28)13-1-2-13/h3-4,9,11,13H,1-2,5-8,10,12H2,(H,24,27)
InChIKeyVWULESRTLGAPPE-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.43
Rot. Bonds6

About 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide

2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112647) has the molecular formula C20H22Cl2N4O2S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112647
Molecular FormulaC20H22Cl2N4O2S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C20H22Cl2N4O2S/c21-15-4-3-14(16(22)9-15)10-24-19(27)17-11-23-18(29-17)12-25-5-7-26(8-6-25)20(28)13-1-2-13/h3-4,9,11,13H,1-2,5-8,10,12H2,(H,24,27)
InChIKeyVWULESRTLGAPPE-UHFFFAOYSA-N
XLogP3.43
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide (CID 118112647) is 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3CC3)CC2)s1.
What is the InChIKey of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VWULESRTLGAPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2S/c21-15-4-3-14(16(22)9-15)10-24-19(27)17-11-23-18(29-17)12-25-5-7-26(8-6-25)20(28)13-1-2-13/h3-4,9,11,13H,1-2,5-8,10,12H2,(H,24,27).
What are the key properties of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide?
2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).