2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C22H25ClN4O2S2 — CID 59759131

IUPAC2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)N(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H25ClN4O2S2/c1-14(2)27(10-9-18-13-30-21(26-18)31-22(3,4)19(28)29)20-24-11-16(12-25-20)15-5-7-17(23)8-6-15/h5-8,11-14H,9-10H2,1-4H3,(H,28,29)
InChIKeyMIKLUZJMEPAVPX-UHFFFAOYSA-N
MW477.06 g/mol
LogP5.67
Rot. Bonds9

About 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759131) has the molecular formula C22H25ClN4O2S2 and a molecular weight of 477.06 g/mol. Its IUPAC name is 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759131
Molecular FormulaC22H25ClN4O2S2
Molecular Weight477.06 g/mol
Exact Mass476.11
IUPAC Name2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)N(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H25ClN4O2S2/c1-14(2)27(10-9-18-13-30-21(26-18)31-22(3,4)19(28)29)20-24-11-16(12-25-20)15-5-7-17(23)8-6-15/h5-8,11-14H,9-10H2,1-4H3,(H,28,29)
InChIKeyMIKLUZJMEPAVPX-UHFFFAOYSA-N
XLogP5.67
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.06
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759131) is 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)N(CCc1csc(SC(C)(C)C(=O)O)n1)c1ncc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is MIKLUZJMEPAVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S2/c1-14(2)27(10-9-18-13-30-21(26-18)31-22(3,4)19(28)29)20-24-11-16(12-25-20)15-5-7-17(23)8-6-15/h5-8,11-14H,9-10H2,1-4H3,(H,28,29).
What are the key properties of 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 477.06 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).