(3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide

C22H34N6OS — CID 92877156

IUPAC(3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
SMILESCCc1cc2c(N3CCC[C@H](C(=O)NCCCN4CCN(C)CC4)C3)ncnc2s1
InChIInChI=1S/C22H34N6OS/c1-3-18-14-19-20(24-16-25-22(19)30-18)28-9-4-6-17(15-28)21(29)23-7-5-8-27-12-10-26(2)11-13-27/h14,16-17H,3-13,15H2,1-2H3,(H,23,29)/t17-/m0/s1
InChIKeyIPZMCISUUOAUKF-KRWDZBQOSA-N
MW430.62 g/mol
LogP2.22
Rot. Bonds7

About (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide

(3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 92877156) has the molecular formula C22H34N6OS and a molecular weight of 430.62 g/mol. Its IUPAC name is (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID92877156
Molecular FormulaC22H34N6OS
Molecular Weight430.62 g/mol
Exact Mass430.25
IUPAC Name(3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
SMILESCCc1cc2c(N3CCC[C@H](C(=O)NCCCN4CCN(C)CC4)C3)ncnc2s1
InChIInChI=1S/C22H34N6OS/c1-3-18-14-19-20(24-16-25-22(19)30-18)28-9-4-6-17(15-28)21(29)23-7-5-8-27-12-10-26(2)11-13-27/h14,16-17H,3-13,15H2,1-2H3,(H,23,29)/t17-/m0/s1
InChIKeyIPZMCISUUOAUKF-KRWDZBQOSA-N
XLogP2.22
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
CID 46362925
(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92877305
(3R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92877263
1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 46362845
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46362929
N-(4-ethylphenyl)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46362863
(3R)-N-[(3-chlorophenyl)methyl]-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92877223
(3R)-N-(4-chlorophenyl)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92877233
(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92877210
(3R)-N-(3-ethylphenyl)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92877193
(3R)-N-(2,4-dimethoxyphenyl)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92877085
1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 60507618

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide (CID 92877156) is (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide is CCc1cc2c(N3CCC[C@H](C(=O)NCCCN4CCN(C)CC4)C3)ncnc2s1.
What is the InChIKey of (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is IPZMCISUUOAUKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H34N6OS/c1-3-18-14-19-20(24-16-25-22(19)30-18)28-9-4-6-17(15-28)21(29)23-7-5-8-27-12-10-26(2)11-13-27/h14,16-17H,3-13,15H2,1-2H3,(H,23,29)/t17-/m0/s1.
What are the key properties of (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?
(3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 430.62 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 92877156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).