(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide

C12H16Cl2N2OS — CID 95334068

IUPAC(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
SMILESCC[C@H](NC(=O)[C@]1(C)CC1(Cl)Cl)c1nc(C)cs1
InChIInChI=1S/C12H16Cl2N2OS/c1-4-8(9-15-7(2)5-18-9)16-10(17)11(3)6-12(11,13)14/h5,8H,4,6H2,1-3H3,(H,16,17)/t8-,11-/m0/s1
InChIKeyDMKJJKOBUKTAGA-KWQFWETISA-N
MW307.25 g/mol
LogP3.60
Rot. Bonds4

About (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide

(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 95334068) has the molecular formula C12H16Cl2N2OS and a molecular weight of 307.25 g/mol. Its IUPAC name is (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
PubChem CID95334068
Molecular FormulaC12H16Cl2N2OS
Molecular Weight307.25 g/mol
Exact Mass306.04
IUPAC Name(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
SMILESCC[C@H](NC(=O)[C@]1(C)CC1(Cl)Cl)c1nc(C)cs1
InChIInChI=1S/C12H16Cl2N2OS/c1-4-8(9-15-7(2)5-18-9)16-10(17)11(3)6-12(11,13)14/h5,8H,4,6H2,1-3H3,(H,16,17)/t8-,11-/m0/s1
InChIKeyDMKJJKOBUKTAGA-KWQFWETISA-N
XLogP3.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide (CID 95334068) is (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide is CC[C@H](NC(=O)[C@]1(C)CC1(Cl)Cl)c1nc(C)cs1.
What is the InChIKey of (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is DMKJJKOBUKTAGA-KWQFWETISA-N. The full InChI is InChI=1S/C12H16Cl2N2OS/c1-4-8(9-15-7(2)5-18-9)16-10(17)11(3)6-12(11,13)14/h5,8H,4,6H2,1-3H3,(H,16,17)/t8-,11-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 307.25 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95334068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).