2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide

C14H15ClN2OS2 — CID 61439572

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C(Cc1nc(CCl)cs1)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H15ClN2OS2/c15-6-11-9-20-13(16-11)5-14(18)17(12-1-2-12)7-10-3-4-19-8-10/h3-4,8-9,12H,1-2,5-7H2
InChIKeyXSMIAWMFKKDUBD-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 61439572) has the molecular formula C14H15ClN2OS2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID61439572
Molecular FormulaC14H15ClN2OS2
Molecular Weight326.87 g/mol
Exact Mass326.03
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C(Cc1nc(CCl)cs1)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H15ClN2OS2/c15-6-11-9-20-13(16-11)5-14(18)17(12-1-2-12)7-10-3-4-19-8-10/h3-4,8-9,12H,1-2,5-7H2
InChIKeyXSMIAWMFKKDUBD-UHFFFAOYSA-N
XLogP3.68
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide (CID 61439572) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide is O=C(Cc1nc(CCl)cs1)N(Cc1ccsc1)C1CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is XSMIAWMFKKDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS2/c15-6-11-9-20-13(16-11)5-14(18)17(12-1-2-12)7-10-3-4-19-8-10/h3-4,8-9,12H,1-2,5-7H2.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 326.87 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 61439572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).