[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C25H36N4O2S — CID 67053657

IUPAC[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC3CCCCC3)CC2)CC1
InChIInChI=1S/C25H36N4O2S/c1-26-12-14-28(15-13-26)24(30)20-7-10-27(11-8-20)25(31)22-17-23-21(9-16-32-23)29(22)18-19-5-3-2-4-6-19/h9,16-17,19-20H,2-8,10-15,18H2,1H3
InChIKeyPDMQNVKVQWUEJO-UHFFFAOYSA-N
MW456.66 g/mol
LogP3.91
Rot. Bonds4

About [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67053657) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67053657
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC3CCCCC3)CC2)CC1
InChIInChI=1S/C25H36N4O2S/c1-26-12-14-28(15-13-26)24(30)20-7-10-27(11-8-20)25(31)22-17-23-21(9-16-32-23)29(22)18-19-5-3-2-4-6-19/h9,16-17,19-20H,2-8,10-15,18H2,1H3
InChIKeyPDMQNVKVQWUEJO-UHFFFAOYSA-N
XLogP3.91
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 58169025
ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 5308985
(4-ethylthieno[3,2-b]pyrrol-5-yl)-piperidin-1-ylmethanone
CID 6619973
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
(4-benzylthieno[3,2-b]pyrrol-5-yl)-(4-cyclopentylpiperazin-1-yl)methanone
CID 3225183
1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 20883520
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
1-phenyl-2-[5-(piperidine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]ethanone
CID 1428087
N-(cyclopropylmethyl)-1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
CID 127038782
N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 82017353
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038957
4-(cyclobutylmethyl)-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039244

Frequently Asked Questions

What is the IUPAC name of [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 67053657) is [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC3CCCCC3)CC2)CC1.
What is the InChIKey of [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PDMQNVKVQWUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-26-12-14-28(15-13-26)24(30)20-7-10-27(11-8-20)25(31)22-17-23-21(9-16-32-23)29(22)18-19-5-3-2-4-6-19/h9,16-17,19-20H,2-8,10-15,18H2,1H3.
What are the key properties of [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 456.66 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67053657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).