(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C18H22ClN3O2S — CID 71701623

IUPAC(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc(Cl)sc3C(C)C)CC2)cc1
InChIInChI=1S/C18H22ClN3O2S/c1-12(2)16-15(20-18(19)25-16)17(23)22-10-8-21(9-11-22)13-4-6-14(24-3)7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyCKWPDTBKYDZVKA-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.89
Rot. Bonds4

About (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 71701623) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID71701623
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nc(Cl)sc3C(C)C)CC2)cc1
InChIInChI=1S/C18H22ClN3O2S/c1-12(2)16-15(20-18(19)25-16)17(23)22-10-8-21(9-11-22)13-4-6-14(24-3)7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyCKWPDTBKYDZVKA-UHFFFAOYSA-N
XLogP3.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 71701623) is (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3nc(Cl)sc3C(C)C)CC2)cc1.
What is the InChIKey of (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is CKWPDTBKYDZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-12(2)16-15(20-18(19)25-16)17(23)22-10-8-21(9-11-22)13-4-6-14(24-3)7-5-13/h4-7,12H,8-11H2,1-3H3.
What are the key properties of (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 379.91 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-propan-2-yl-1,3-thiazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71701623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).