1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one

C28H41N3O2S — CID 58567294

IUPAC1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one
SMILESCO[C@@H]1CC[C@@H](CC(=O)CC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIInChI=1S/C28H41N3O2S/c1-33-25-7-6-23(20-25)19-24(32)18-22-4-2-21(3-5-22)9-12-30-13-15-31(16-14-30)28-26-10-17-34-27(26)8-11-29-28/h8,10-11,17,21-23,25H,2-7,9,12-16,18-20H2,1H3/t21?,22?,23-,25+/m0/s1
InChIKeyDNNDISCLQLBBKB-UTMUTAHYSA-N
MW483.72 g/mol
LogP5.78
Rot. Bonds9

About 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one

1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one (PubChem CID 58567294) has the molecular formula C28H41N3O2S and a molecular weight of 483.72 g/mol. Its IUPAC name is 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one
PubChem CID58567294
Molecular FormulaC28H41N3O2S
Molecular Weight483.72 g/mol
Exact Mass483.29
IUPAC Name1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one
SMILESCO[C@@H]1CC[C@@H](CC(=O)CC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIInChI=1S/C28H41N3O2S/c1-33-25-7-6-23(20-25)19-24(32)18-22-4-2-21(3-5-22)9-12-30-13-15-31(16-14-30)28-26-10-17-34-27(26)8-11-29-28/h8,10-11,17,21-23,25H,2-7,9,12-16,18-20H2,1H3/t21?,22?,23-,25+/m0/s1
InChIKeyDNNDISCLQLBBKB-UTMUTAHYSA-N
XLogP5.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[2-methyl-1-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-yl] carbamate
CID 174671822
4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride
CID 67125798
tert-butyl N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]carbamate
CID 67125790
4-[4-(8-methylnonyl)piperazin-1-yl]thieno[3,2-c]pyridine
CID 174256279
2-[4-[2-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)ethyl]cyclohexyl]acetamide
CID 154365304
1-thieno[3,2-c]pyridin-4-ylpiperidine-4-carboxamide
CID 155980991
N-cyclopentyl-2-(1-thieno[3,2-c]pyridin-4-ylpiperidin-4-yl)acetamide
CID 171994443
1-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]pentan-2-one
CID 58045670
4-(4-thieno[3,2-c]pyridin-4-yl-1,4-diazepan-1-yl)butan-1-amine
CID 60871032
1-thieno[3,2-c]pyridin-4-ylpiperidine-4-carbaldehyde
CID 55101087
N-(4-ethylphenyl)-1-thieno[3,2-c]pyridin-4-ylpiperidine-4-carboxamide
CID 46395494
N-cyclopropyl-1-thieno[3,2-c]pyridin-4-ylpiperidine-4-carboxamide
CID 163345555

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one (CID 58567294) is 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one is CO[C@@H]1CC[C@@H](CC(=O)CC2CCC(CCN3CCN(c4nccc5sccc45)CC3)CC2)C1.
What is the InChIKey of 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one?
The InChIKey is DNNDISCLQLBBKB-UTMUTAHYSA-N. The full InChI is InChI=1S/C28H41N3O2S/c1-33-25-7-6-23(20-25)19-24(32)18-22-4-2-21(3-5-22)9-12-30-13-15-31(16-14-30)28-26-10-17-34-27(26)8-11-29-28/h8,10-11,17,21-23,25H,2-7,9,12-16,18-20H2,1H3/t21?,22?,23-,25+/m0/s1.
What are the key properties of 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one?
1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one has a molecular weight of 483.72 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-methoxycyclopentyl]-3-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 58567294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).