benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

C28H28ClN7O3S — CID 126961586

IUPACbenzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C28H28ClN7O3S/c1-18-7-6-10-21(29)25(18)34-26(37)22-16-30-27(40-22)33-23-15-24(32-19(2)31-23)35-11-13-36(14-12-35)28(38)39-17-20-8-4-3-5-9-20/h3-10,15-16H,11-14,17H2,1-2H3,(H,34,37)(H,30,31,32,33)
InChIKeyCAWFLWKFZFPVQV-UHFFFAOYSA-N
MW578.10 g/mol
LogP5.66
Rot. Bonds7

About benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 126961586) has the molecular formula C28H28ClN7O3S and a molecular weight of 578.10 g/mol. Its IUPAC name is benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID126961586
Molecular FormulaC28H28ClN7O3S
Molecular Weight578.10 g/mol
Exact Mass577.17
IUPAC Namebenzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C28H28ClN7O3S/c1-18-7-6-10-21(29)25(18)34-26(37)22-16-30-27(40-22)33-23-15-24(32-19(2)31-23)35-11-13-36(14-12-35)28(38)39-17-20-8-4-3-5-9-20/h3-10,15-16H,11-14,17H2,1-2H3,(H,34,37)(H,30,31,32,33)
InChIKeyCAWFLWKFZFPVQV-UHFFFAOYSA-N
XLogP5.66
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 126961586) is benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CAWFLWKFZFPVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O3S/c1-18-7-6-10-21(29)25(18)34-26(37)22-16-30-27(40-22)33-23-15-24(32-19(2)31-23)35-11-13-36(14-12-35)28(38)39-17-20-8-4-3-5-9-20/h3-10,15-16H,11-14,17H2,1-2H3,(H,34,37)(H,30,31,32,33).
What are the key properties of benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 578.10 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 126961586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).