3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide

C30H33N7O4S2 — CID 67012839

IUPAC3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C3CN(C(=O)NCCCn4ccnc4)CCN3S(=O)(=O)c3cccs3)ccc21
InChIInChI=1S/C30H33N7O4S2/c1-2-36-25-8-4-3-7-23(25)24-19-22(10-11-26(24)36)33-29(38)27-20-35(30(39)32-12-6-14-34-15-13-31-21-34)16-17-37(27)43(40,41)28-9-5-18-42-28/h3-5,7-11,13,15,18-19,21,27H,2,6,12,14,16-17,20H2,1H3,(H,32,39)(H,33,38)
InChIKeyBYUWUAYGUCWJMX-UHFFFAOYSA-N
MW619.77 g/mol
LogP4.19
Rot. Bonds9

About 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide

3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide (PubChem CID 67012839) has the molecular formula C30H33N7O4S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
PubChem CID67012839
Molecular FormulaC30H33N7O4S2
Molecular Weight619.77 g/mol
Exact Mass619.20
IUPAC Name3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C3CN(C(=O)NCCCn4ccnc4)CCN3S(=O)(=O)c3cccs3)ccc21
InChIInChI=1S/C30H33N7O4S2/c1-2-36-25-8-4-3-7-23(25)24-19-22(10-11-26(24)36)33-29(38)27-20-35(30(39)32-12-6-14-34-15-13-31-21-34)16-17-37(27)43(40,41)28-9-5-18-42-28/h3-5,7-11,13,15,18-19,21,27H,2,6,12,14,16-17,20H2,1H3,(H,32,39)(H,33,38)
InChIKeyBYUWUAYGUCWJMX-UHFFFAOYSA-N
XLogP4.19
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
CID 59381974
(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
CID 59381960
[4-(2,2-diphenylacetyl)-1-thiophen-2-ylsulfonylpiperazin-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
CID 68887719
(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
CID 59381978
(2S)-N-(9-ethylcarbazol-3-yl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30128173
N-(9-ethylcarbazol-3-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 30271978
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
N-(3-imidazol-1-ylpropyl)-3,5-bis(thiophen-2-ylsulfonylamino)benzamide
CID 4070087
4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
CID 68885050
N-(3-imidazol-1-ylpropyl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 30944474
N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830717
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483

Frequently Asked Questions

What is the IUPAC name of 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide (CID 67012839) is 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide is CCn1c2ccccc2c2cc(NC(=O)C3CN(C(=O)NCCCn4ccnc4)CCN3S(=O)(=O)c3cccs3)ccc21.
What is the InChIKey of 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is BYUWUAYGUCWJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4S2/c1-2-36-25-8-4-3-7-23(25)24-19-22(10-11-26(24)36)33-29(38)27-20-35(30(39)32-12-6-14-34-15-13-31-21-34)16-17-37(27)43(40,41)28-9-5-18-42-28/h3-5,7-11,13,15,18-19,21,27H,2,6,12,14,16-17,20H2,1H3,(H,32,39)(H,33,38).
What are the key properties of 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 619.77 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 67012839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).