(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

C22H19Cl2N7O3S2 — CID 130222045

IUPAC(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1nc(-c2cnccn2)sc1OC(=O)N(C)Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H19Cl2N7O3S2/c1-12-19(36-18(28-12)17-9-25-5-6-26-17)34-22(33)31(2)10-14-11-35-21(29-14)30-20(32)27-8-13-3-4-15(23)16(24)7-13/h3-7,9,11H,8,10H2,1-2H3,(H2,27,29,30,32)
InChIKeyAOCFAOXKJYJDDC-UHFFFAOYSA-N
MW564.48 g/mol
LogP5.62
Rot. Bonds7

About (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate

(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 130222045) has the molecular formula C22H19Cl2N7O3S2 and a molecular weight of 564.48 g/mol. Its IUPAC name is (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
PubChem CID130222045
Molecular FormulaC22H19Cl2N7O3S2
Molecular Weight564.48 g/mol
Exact Mass563.04
IUPAC Name(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
SMILESCc1nc(-c2cnccn2)sc1OC(=O)N(C)Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H19Cl2N7O3S2/c1-12-19(36-18(28-12)17-9-25-5-6-26-17)34-22(33)31(2)10-14-11-35-21(29-14)30-20(32)27-8-13-3-4-15(23)16(24)7-13/h3-7,9,11H,8,10H2,1-2H3,(H2,27,29,30,32)
InChIKeyAOCFAOXKJYJDDC-UHFFFAOYSA-N
XLogP5.62
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate (CID 130222045) is (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is Cc1nc(-c2cnccn2)sc1OC(=O)N(C)Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is AOCFAOXKJYJDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O3S2/c1-12-19(36-18(28-12)17-9-25-5-6-26-17)34-22(33)31(2)10-14-11-35-21(29-14)30-20(32)27-8-13-3-4-15(23)16(24)7-13/h3-7,9,11H,8,10H2,1-2H3,(H2,27,29,30,32).
What are the key properties of (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate?
(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 564.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl) N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 130222045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).