2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide

C12H19ClN2OS — CID 43295279

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide
SMILESCCCCCN(C)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-4-5-6-15(2)12(16)7-11-14-10(8-13)9-17-11/h9H,3-8H2,1-2H3
InChIKeySMHZVBNXASSECD-UHFFFAOYSA-N
MW274.82 g/mol
LogP3.07
Rot. Bonds7

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide (PubChem CID 43295279) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide
PubChem CID43295279
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide
SMILESCCCCCN(C)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-4-5-6-15(2)12(16)7-11-14-10(8-13)9-17-11/h9H,3-8H2,1-2H3
InChIKeySMHZVBNXASSECD-UHFFFAOYSA-N
XLogP3.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 177681041
CID 177681041
CID 121557014
CID 121557014
CID 43138083
CID 43138083
CID 55175924
CID 55175924
CID 60890841
CID 60890841
CID 61607327
CID 61607327
CID 61607396
CID 61607396
CID 61607397
CID 61607397
CID 61607398
CID 61607398
CID 62969696
CID 62969696
CID 65531767
CID 65531767
CID 65532158
CID 65532158

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide (CID 43295279) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide is CCCCCN(C)C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide?
The InChIKey is SMHZVBNXASSECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-3-4-5-6-15(2)12(16)7-11-14-10(8-13)9-17-11/h9H,3-8H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide has a molecular weight of 274.82 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-pentylacetamide is sourced from PubChem (CID 43295279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).