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

C20H22Cl2N4O3S — CID 118112521

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3CCO3)CC2)s1
InChIInChI=1S/C20H22Cl2N4O3S/c21-14-2-1-13(15(22)9-14)10-24-19(27)17-11-23-18(30-17)12-25-4-6-26(7-5-25)20(28)16-3-8-29-16/h1-2,9,11,16H,3-8,10,12H2,(H,24,27)
InChIKeyVPVDPXIDPRJXHP-UHFFFAOYSA-N
MW469.39 g/mol
LogP2.81
Rot. Bonds6

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112521) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112521
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3CCO3)CC2)s1
InChIInChI=1S/C20H22Cl2N4O3S/c21-14-2-1-13(15(22)9-14)10-24-19(27)17-11-23-18(30-17)12-25-4-6-26(7-5-25)20(28)16-3-8-29-16/h1-2,9,11,16H,3-8,10,12H2,(H,24,27)
InChIKeyVPVDPXIDPRJXHP-UHFFFAOYSA-N
XLogP2.81
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112521) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)C3CCO3)CC2)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VPVDPXIDPRJXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c21-14-2-1-13(15(22)9-14)10-24-19(27)17-11-23-18(30-17)12-25-4-6-26(7-5-25)20(28)16-3-8-29-16/h1-2,9,11,16H,3-8,10,12H2,(H,24,27).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(oxetane-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).