cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

C16H19N3OS2 — CID 95579431

IUPACcis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)Nc2nnc(-c3ccsc3)s2)C1(C)C
InChIInChI=1S/C16H19N3OS2/c1-9(2)7-11-12(16(11,3)4)13(20)17-15-19-18-14(22-15)10-5-6-21-8-10/h5-8,11-12H,1-4H3,(H,17,19,20)/t11-,12+/m1/s1
InChIKeyPOMGHBJNEGKGJF-NEPJUHHUSA-N
MW333.48 g/mol
LogP4.44
Rot. Bonds4

About cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 95579431) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID95579431
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Namecis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)Nc2nnc(-c3ccsc3)s2)C1(C)C
InChIInChI=1S/C16H19N3OS2/c1-9(2)7-11-12(16(11,3)4)13(20)17-15-19-18-14(22-15)10-5-6-21-8-10/h5-8,11-12H,1-4H3,(H,17,19,20)/t11-,12+/m1/s1
InChIKeyPOMGHBJNEGKGJF-NEPJUHHUSA-N
XLogP4.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (CID 95579431) is cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@@H](C(=O)Nc2nnc(-c3ccsc3)s2)C1(C)C.
What is the InChIKey of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is POMGHBJNEGKGJF-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-9(2)7-11-12(16(11,3)4)13(20)17-15-19-18-14(22-15)10-5-6-21-8-10/h5-8,11-12H,1-4H3,(H,17,19,20)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95579431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).