[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C26H31N7OS — CID 10300018

IUPAC[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1cc2c(N3CCN(C(=O)[C@@H]4CCC[C@H](Cn5nnc6ccccc65)C4)CC3)ncnc2s1
InChIInChI=1S/C26H31N7OS/c1-2-20-15-21-24(27-17-28-25(21)35-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-33-23-9-4-3-8-22(23)29-30-33/h3-4,8-9,15,17-19H,2,5-7,10-14,16H2,1H3/t18-,19+/m0/s1
InChIKeyAYAOTJDLDNYTDS-RBUKOAKNSA-N
MW489.65 g/mol
LogP4.15
Rot. Bonds5

About [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 10300018) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID10300018
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCc1cc2c(N3CCN(C(=O)[C@@H]4CCC[C@H](Cn5nnc6ccccc65)C4)CC3)ncnc2s1
InChIInChI=1S/C26H31N7OS/c1-2-20-15-21-24(27-17-28-25(21)35-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-33-23-9-4-3-8-22(23)29-30-33/h3-4,8-9,15,17-19H,2,5-7,10-14,16H2,1H3/t18-,19+/m0/s1
InChIKeyAYAOTJDLDNYTDS-RBUKOAKNSA-N
XLogP4.15
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

6-(1-Methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3235356
7-[3-(4-Methylpiperazin-1-yl)propyl]-5-phenyl-10-thia-2,3,4,7,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16),12,14-hexaen-8-one
CID 60148350
US10487092, Example 18
CID 121414371
N-(1,3-benzothiazol-2-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 24981241
2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-pyridin-3-ylacetamide
CID 164620026
[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 127053109
US10487092, Example 4
CID 121414401
US10487092, Example 16
CID 121414405
US10487092, Example 20
CID 121414456
US10487092, Example 1
CID 121414486
US10487092, Example 6
CID 121414492
US10487092, Example 17
CID 121414493

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 10300018) is [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is CCc1cc2c(N3CCN(C(=O)[C@@H]4CCC[C@H](Cn5nnc6ccccc65)C4)CC3)ncnc2s1.
What is the InChIKey of [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is AYAOTJDLDNYTDS-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-2-20-15-21-24(27-17-28-25(21)35-20)31-10-12-32(13-11-31)26(34)19-7-5-6-18(14-19)16-33-23-9-4-3-8-22(23)29-30-33/h3-4,8-9,15,17-19H,2,5-7,10-14,16H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 489.65 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(benzotriazol-1-ylmethyl)cyclohexyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 10300018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).