cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide

C16H14N2OS3 — CID 2536061

IUPACcis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1
InChIInChI=1S/C16H14N2OS3/c1-9-8-10(9)15(19)18-16-17-13(11-4-2-6-20-11)14(22-16)12-5-3-7-21-12/h2-7,9-10H,8H2,1H3,(H,17,18,19)/t9-,10+/m1/s1
InChIKeyVYNCMUCZHHZJLJ-ZJUUUORDSA-N
MW346.50 g/mol
LogP5.19
Rot. Bonds4

About cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide (PubChem CID 2536061) has the molecular formula C16H14N2OS3 and a molecular weight of 346.50 g/mol. Its IUPAC name is cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide
PubChem CID2536061
Molecular FormulaC16H14N2OS3
Molecular Weight346.50 g/mol
Exact Mass346.03
IUPAC Namecis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1
InChIInChI=1S/C16H14N2OS3/c1-9-8-10(9)15(19)18-16-17-13(11-4-2-6-20-11)14(22-16)12-5-3-7-21-12/h2-7,9-10H,8H2,1H3,(H,17,18,19)/t9-,10+/m1/s1
InChIKeyVYNCMUCZHHZJLJ-ZJUUUORDSA-N
XLogP5.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 4877560
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N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 2461024
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 7918511
N-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 861899
cis-(1R,2S)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 26291745
1-(5-cyano-2-pyridinyl)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16588205
4-fluoro-N-[2-[(2-phenylcyclopropanecarbonyl)amino]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide
CID 166597151
trans-(1R,2R)-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 2574692
2-methylsulfanyl-N-(5-phenyl-4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 126058573
2-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 4252560
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 34053444

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide (CID 2536061) is cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1.
What is the InChIKey of cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
The InChIKey is VYNCMUCZHHZJLJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H14N2OS3/c1-9-8-10(9)15(19)18-16-17-13(11-4-2-6-20-11)14(22-16)12-5-3-7-21-12/h2-7,9-10H,8H2,1H3,(H,17,18,19)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2536061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).