S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate

C24H24ClN3O2S2 — CID 129239090

IUPACS-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate
SMILESO=C(SC1CCCCC1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C24H24ClN3O2S2/c25-24-27-15-19(32-24)16-28(20-13-7-8-14-26-20)22(29)21(17-9-3-1-4-10-17)23(30)31-18-11-5-2-6-12-18/h1,3-4,7-10,13-15,18,21H,2,5-6,11-12,16H2
InChIKeyHXTAKENBKYITAC-UHFFFAOYSA-N
MW486.06 g/mol
LogP6.10
Rot. Bonds7

About S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate

S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate (PubChem CID 129239090) has the molecular formula C24H24ClN3O2S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate.

Molecular Properties

Compound NameS-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate
PubChem CID129239090
Molecular FormulaC24H24ClN3O2S2
Molecular Weight486.06 g/mol
Exact Mass485.10
IUPAC NameS-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate
SMILESO=C(SC1CCCCC1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C24H24ClN3O2S2/c25-24-27-15-19(32-24)16-28(20-13-7-8-14-26-20)22(29)21(17-9-3-1-4-10-17)23(30)31-18-11-5-2-6-12-18/h1,3-4,7-10,13-15,18,21H,2,5-6,11-12,16H2
InChIKeyHXTAKENBKYITAC-UHFFFAOYSA-N
XLogP6.10
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
The IUPAC name of S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate (CID 129239090) is S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate.
What is the SMILES notation for S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
The canonical SMILES for S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate is O=C(SC1CCCCC1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1.
What is the InChIKey of S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
The InChIKey is HXTAKENBKYITAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S2/c25-24-27-15-19(32-24)16-28(20-13-7-8-14-26-20)22(29)21(17-9-3-1-4-10-17)23(30)31-18-11-5-2-6-12-18/h1,3-4,7-10,13-15,18,21H,2,5-6,11-12,16H2.
What are the key properties of S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate?
S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate has a molecular weight of 486.06 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanethioate is sourced from PubChem (CID 129239090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).