ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate

C22H24N4O6S — CID 40946274

IUPACethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1
InChIInChI=1S/C22H24N4O6S/c1-2-30-22(29)26-9-7-25(8-10-26)20(28)14-4-6-17-18(14)23-21(33-17)24-19(27)13-3-5-15-16(11-13)32-12-31-15/h3,5,11,14H,2,4,6-10,12H2,1H3,(H,23,24,27)/t14-/m1/s1
InChIKeyRQWHVBMWMAOXRG-CQSZACIVSA-N
MW472.52 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 40946274) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID40946274
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Nameethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1
InChIInChI=1S/C22H24N4O6S/c1-2-30-22(29)26-9-7-25(8-10-26)20(28)14-4-6-17-18(14)23-21(33-17)24-19(27)13-3-5-15-16(11-13)32-12-31-15/h3,5,11,14H,2,4,6-10,12H2,1H3,(H,23,24,27)/t14-/m1/s1
InChIKeyRQWHVBMWMAOXRG-CQSZACIVSA-N
XLogP2.45
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40935808
N-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945846
2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947788
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide
CID 16947953
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 41107119
N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945861
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946298
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947758
2-(1,3-benzodioxole-5-carbonylamino)-N-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947694
2-(1,3-benzodioxole-5-carbonylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945907
2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate (CID 40946274) is ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1.
What is the InChIKey of ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is RQWHVBMWMAOXRG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-2-30-22(29)26-9-7-25(8-10-26)20(28)14-4-6-17-18(14)23-21(33-17)24-19(27)13-3-5-15-16(11-13)32-12-31-15/h3,5,11,14H,2,4,6-10,12H2,1H3,(H,23,24,27)/t14-/m1/s1.
What are the key properties of ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 40946274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).