(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide

C29H36N6O3S2 — CID 59381978

IUPAC(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
SMILESCCCCCCN1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)Nc2ccc3c(c2)nc(-c2cccnc2)n3CC)C1
InChIInChI=1S/C29H36N6O3S2/c1-3-5-6-7-15-33-16-17-35(40(37,38)27-11-9-18-39-27)26(21-33)29(36)31-23-12-13-25-24(19-23)32-28(34(25)4-2)22-10-8-14-30-20-22/h8-14,18-20,26H,3-7,15-17,21H2,1-2H3,(H,31,36)/t26-/m0/s1
InChIKeyACGNLMWVUQRAQQ-SANMLTNESA-N
MW580.78 g/mol
LogP5.07
Rot. Bonds11

About (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide

(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide (PubChem CID 59381978) has the molecular formula C29H36N6O3S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
PubChem CID59381978
Molecular FormulaC29H36N6O3S2
Molecular Weight580.78 g/mol
Exact Mass580.23
IUPAC Name(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
SMILESCCCCCCN1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)Nc2ccc3c(c2)nc(-c2cccnc2)n3CC)C1
InChIInChI=1S/C29H36N6O3S2/c1-3-5-6-7-15-33-16-17-35(40(37,38)27-11-9-18-39-27)26(21-33)29(36)31-23-12-13-25-24(19-23)32-28(34(25)4-2)22-10-8-14-30-20-22/h8-14,18-20,26H,3-7,15-17,21H2,1-2H3,(H,31,36)/t26-/m0/s1
InChIKeyACGNLMWVUQRAQQ-SANMLTNESA-N
XLogP5.07
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
CID 59381960
(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
CID 59381974
3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
CID 67012839
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
(2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 99702000
2-pyridin-3-yl-1-undecylbenzimidazole
CID 18878842
N-(1,2-diethylbenzimidazol-5-yl)-1-methylazepane-2-carboxamide
CID 131891899
N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830717
(2R)-N-(1-benzothiophen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614806
(2S)-N-(4-methylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 27452267
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826295
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44975979

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide (CID 59381978) is (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide is CCCCCCN1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)Nc2ccc3c(c2)nc(-c2cccnc2)n3CC)C1.
What is the InChIKey of (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is ACGNLMWVUQRAQQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N6O3S2/c1-3-5-6-7-15-33-16-17-35(40(37,38)27-11-9-18-39-27)26(21-33)29(36)31-23-12-13-25-24(19-23)32-28(34(25)4-2)22-10-8-14-30-20-22/h8-14,18-20,26H,3-7,15-17,21H2,1-2H3,(H,31,36)/t26-/m0/s1.
What are the key properties of (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 59381978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).