2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C16H17Cl2N3O2S — CID 95859796

IUPAC2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)s1
InChIInChI=1S/C16H17Cl2N3O2S/c1-9-20-21-14(24-9)19-13(22)15(2,3)23-11-6-4-10(5-7-11)12-8-16(12,17)18/h4-7,12H,8H2,1-3H3,(H,19,21,22)/t12-/m0/s1
InChIKeyYKRMAUDBCQHZBR-LBPRGKRZSA-N
MW386.30 g/mol
LogP4.30
Rot. Bonds5

About 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 95859796) has the molecular formula C16H17Cl2N3O2S and a molecular weight of 386.30 g/mol. Its IUPAC name is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID95859796
Molecular FormulaC16H17Cl2N3O2S
Molecular Weight386.30 g/mol
Exact Mass385.04
IUPAC Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)s1
InChIInChI=1S/C16H17Cl2N3O2S/c1-9-20-21-14(24-9)19-13(22)15(2,3)23-11-6-4-10(5-7-11)12-8-16(12,17)18/h4-7,12H,8H2,1-3H3,(H,19,21,22)/t12-/m0/s1
InChIKeyYKRMAUDBCQHZBR-LBPRGKRZSA-N
XLogP4.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 95859796) is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)C(C)(C)Oc2ccc([C@@H]3CC3(Cl)Cl)cc2)s1.
What is the InChIKey of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is YKRMAUDBCQHZBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2S/c1-9-20-21-14(24-9)19-13(22)15(2,3)23-11-6-4-10(5-7-11)12-8-16(12,17)18/h4-7,12H,8H2,1-3H3,(H,19,21,22)/t12-/m0/s1.
What are the key properties of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 386.30 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 95859796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).