(1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

C23H22ClN3O3S — CID 129239123

IUPAC(1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESCC1(COC(=O)C(C(=O)N(Cc2cnc(Cl)s2)c2ccccn2)c2ccccc2)CC1
InChIInChI=1S/C23H22ClN3O3S/c1-23(10-11-23)15-30-21(29)19(16-7-3-2-4-8-16)20(28)27(18-9-5-6-12-25-18)14-17-13-26-22(24)31-17/h2-9,12-13,19H,10-11,14-15H2,1H3
InChIKeyOLVROAPJLWLCSA-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.85
Rot. Bonds8

About (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

(1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239123) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID129239123
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name(1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESCC1(COC(=O)C(C(=O)N(Cc2cnc(Cl)s2)c2ccccn2)c2ccccc2)CC1
InChIInChI=1S/C23H22ClN3O3S/c1-23(10-11-23)15-30-21(29)19(16-7-3-2-4-8-16)20(28)27(18-9-5-6-12-25-18)14-17-13-26-22(24)31-17/h2-9,12-13,19H,10-11,14-15H2,1H3
InChIKeyOLVROAPJLWLCSA-UHFFFAOYSA-N
XLogP4.85
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239123) is (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is CC1(COC(=O)C(C(=O)N(Cc2cnc(Cl)s2)c2ccccn2)c2ccccc2)CC1.
What is the InChIKey of (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is OLVROAPJLWLCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-23(10-11-23)15-30-21(29)19(16-7-3-2-4-8-16)20(28)27(18-9-5-6-12-25-18)14-17-13-26-22(24)31-17/h2-9,12-13,19H,10-11,14-15H2,1H3.
What are the key properties of (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
(1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 455.97 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).