1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone

C13H17ClN2OS — CID 113392238

IUPAC1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone
SMILESO=C(CCl)c1csc(N(CC2CC2)CC2CC2)n1
InChIInChI=1S/C13H17ClN2OS/c14-5-12(17)11-8-18-13(15-11)16(6-9-1-2-9)7-10-3-4-10/h8-10H,1-7H2
InChIKeyLMAIGHRRPMUZNU-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.19
Rot. Bonds7

About 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone

1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone (PubChem CID 113392238) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone
PubChem CID113392238
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone
SMILESO=C(CCl)c1csc(N(CC2CC2)CC2CC2)n1
InChIInChI=1S/C13H17ClN2OS/c14-5-12(17)11-8-18-13(15-11)16(6-9-1-2-9)7-10-3-4-10/h8-10H,1-7H2
InChIKeyLMAIGHRRPMUZNU-UHFFFAOYSA-N
XLogP3.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.19
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 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone?
The IUPAC name of 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone (CID 113392238) is 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone.
What is the SMILES notation for 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone?
The canonical SMILES for 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone is O=C(CCl)c1csc(N(CC2CC2)CC2CC2)n1.
What is the InChIKey of 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone?
The InChIKey is LMAIGHRRPMUZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-5-12(17)11-8-18-13(15-11)16(6-9-1-2-9)7-10-3-4-10/h8-10H,1-7H2.
What are the key properties of 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone?
1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone has a molecular weight of 284.81 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(cyclopropylmethyl)amino]-1,3-thiazol-4-yl]-2-chloroethanone is sourced from PubChem (CID 113392238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).