N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide

C27H28N4O5S — CID 16947953

IUPACN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC3C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H28N4O5S/c1-34-19-5-3-18(4-6-19)25(32)29-27-28-24-20(7-9-23(24)37-27)26(33)31-12-10-30(11-13-31)15-17-2-8-21-22(14-17)36-16-35-21/h2-6,8,14,20H,7,9-13,15-16H2,1H3,(H,28,29,32)
InChIKeyLZBRYUABNICGOY-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.51
Rot. Bonds6

About N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide (PubChem CID 16947953) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide
PubChem CID16947953
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC3C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H28N4O5S/c1-34-19-5-3-18(4-6-19)25(32)29-27-28-24-20(7-9-23(24)37-27)26(33)31-12-10-30(11-13-31)15-17-2-8-21-22(14-17)36-16-35-21/h2-6,8,14,20H,7,9-13,15-16H2,1H3,(H,28,29,32)
InChIKeyLZBRYUABNICGOY-UHFFFAOYSA-N
XLogP3.51
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-methoxy-N-[(4R)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 40926677
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)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
4-methoxy-N-[4-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945530
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948070
4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945669
1-[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]piperidine-4-carboxamide
CID 16945671
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
N-[4-(3,5-dimethylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methoxybenzamide
CID 16945534
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947378

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of 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) is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3c(s2)CCC3C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide?
The InChIKey is LZBRYUABNICGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-34-19-5-3-18(4-6-19)25(32)29-27-28-24-20(7-9-23(24)37-27)26(33)31-12-10-30(11-13-31)15-17-2-8-21-22(14-17)36-16-35-21/h2-6,8,14,20H,7,9-13,15-16H2,1H3,(H,28,29,32).
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide?
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide has a molecular weight of 520.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 16947953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).