N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide

C21H16N2OS3 — CID 2461024

IUPACN-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1(c2ccccc2)CC1
InChIInChI=1S/C21H16N2OS3/c24-19(21(10-11-21)14-6-2-1-3-7-14)23-20-22-17(15-8-4-12-25-15)18(27-20)16-9-5-13-26-16/h1-9,12-13H,10-11H2,(H,22,23,24)
InChIKeyBPVUHOOOGSVEBT-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.27
Rot. Bonds5

About N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide

N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide (PubChem CID 2461024) has the molecular formula C21H16N2OS3 and a molecular weight of 408.57 g/mol. Its IUPAC name is N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
PubChem CID2461024
Molecular FormulaC21H16N2OS3
Molecular Weight408.57 g/mol
Exact Mass408.04
IUPAC NameN-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1(c2ccccc2)CC1
InChIInChI=1S/C21H16N2OS3/c24-19(21(10-11-21)14-6-2-1-3-7-14)23-20-22-17(15-8-4-12-25-15)18(27-20)16-9-5-13-26-16/h1-9,12-13H,10-11H2,(H,22,23,24)
InChIKeyBPVUHOOOGSVEBT-UHFFFAOYSA-N
XLogP6.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2536061
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 4877560
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 7918511
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 7918509
1-(4-chlorophenyl)-N-(4,5-diphenyl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide
CID 2468346
1-(4-bromophenyl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 55520947
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 29456239
1-phenyl-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 51122663
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
propan-2-yl 4-methyl-2-[(1-phenylcyclopropanecarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 110439718
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 26065990
2-methylsulfanyl-N-(5-phenyl-4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 126058573

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide (CID 2461024) is N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide is O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)C1(c2ccccc2)CC1.
What is the InChIKey of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide?
The InChIKey is BPVUHOOOGSVEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS3/c24-19(21(10-11-21)14-6-2-1-3-7-14)23-20-22-17(15-8-4-12-25-15)18(27-20)16-9-5-13-26-16/h1-9,12-13H,10-11H2,(H,22,23,24).
What are the key properties of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide?
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 2461024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).