tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

C27H31ClN4O3S — CID 86721702

IUPACtert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3cc(N4CCN(CCc5ccc(Cl)cn5)CC4=O)ccc23)C1
InChIInChI=1S/C27H31ClN4O3S/c1-27(2,3)35-26(34)31-11-9-22-21-7-6-20(14-23(21)36-24(22)16-31)32-13-12-30(17-25(32)33)10-8-19-5-4-18(28)15-29-19/h4-7,14-15H,8-13,16-17H2,1-3H3
InChIKeyTYRKNRGAVHTWSO-UHFFFAOYSA-N
MW527.09 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (PubChem CID 86721702) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
PubChem CID86721702
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Nametert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3cc(N4CCN(CCc5ccc(Cl)cn5)CC4=O)ccc23)C1
InChIInChI=1S/C27H31ClN4O3S/c1-27(2,3)35-26(34)31-11-9-22-21-7-6-20(14-23(21)36-24(22)16-31)32-13-12-30(17-25(32)33)10-8-19-5-4-18(28)15-29-19/h4-7,14-15H,8-13,16-17H2,1-3H3
InChIKeyTYRKNRGAVHTWSO-UHFFFAOYSA-N
XLogP5.13
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 66873906
4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[2,3-d]azepin-8-yl)piperazin-2-one
CID 76900931
tert-butyl 5-methyl-7-[2-oxo-4-(2-phenylethyl)piperazin-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67986818
tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 90198809
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one
CID 90198815
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721578
tert-butyl 4-[2-(2,3-dimethoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155527693
tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155517718
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate
CID 86721581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (CID 86721702) is tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc3cc(N4CCN(CCc5ccc(Cl)cn5)CC4=O)ccc23)C1.
What is the InChIKey of tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is TYRKNRGAVHTWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-27(2,3)35-26(34)31-11-9-22-21-7-6-20(14-23(21)36-24(22)16-31)32-13-12-30(17-25(32)33)10-8-19-5-4-18(28)15-29-19/h4-7,14-15H,8-13,16-17H2,1-3H3.
What are the key properties of tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 527.09 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 86721702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).