[1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate

C29H34N6O4S — CID 175366921

IUPAC[1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
SMILESCC1(OC(N)=O)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)c3)cn2)CC1
InChIInChI=1S/C29H34N6O4S/c1-29(39-28(30)38)11-15-35(16-12-29)25-18-32-26(19-31-25)40-24-4-2-3-21(17-24)33-27(37)20-5-7-22(8-6-20)34-13-9-23(36)10-14-34/h2-8,17-19,23,36H,9-16H2,1H3,(H2,30,38)(H,33,37)
InChIKeySZXOPHVIMUUPHY-UHFFFAOYSA-N
MW562.70 g/mol
LogP4.30
Rot. Bonds7

About [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate

[1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate (PubChem CID 175366921) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
PubChem CID175366921
Molecular FormulaC29H34N6O4S
Molecular Weight562.70 g/mol
Exact Mass562.24
IUPAC Name[1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
SMILESCC1(OC(N)=O)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)c3)cn2)CC1
InChIInChI=1S/C29H34N6O4S/c1-29(39-28(30)38)11-15-35(16-12-29)25-18-32-26(19-31-25)40-24-4-2-3-21(17-24)33-27(37)20-5-7-22(8-6-20)34-13-9-23(36)10-14-34/h2-8,17-19,23,36H,9-16H2,1H3,(H2,30,38)(H,33,37)
InChIKeySZXOPHVIMUUPHY-UHFFFAOYSA-N
XLogP4.30
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate
CID 174232840
5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
CID 172514152
CID 174033761
CID 174033761
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide
CID 167308576
4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 167308793
6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
CID 172514131
5-[1-[1-[5-[[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-2-carboxamide
CID 172513985
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidine-2-carboxamide
CID 172514135
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
4-(4-hydroxypiperidin-1-yl)-N-(4-methoxy-3-methylphenyl)benzamide
CID 111331962
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]pyridine-2-carboxamide
CID 67112599
[3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylphenyl]methanol
CID 145210172

Frequently Asked Questions

What is the IUPAC name of [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate?
The IUPAC name of [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate (CID 175366921) is [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate.
What is the SMILES notation for [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate?
The canonical SMILES for [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate is CC1(OC(N)=O)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)c3)cn2)CC1.
What is the InChIKey of [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate?
The InChIKey is SZXOPHVIMUUPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-29(39-28(30)38)11-15-35(16-12-29)25-18-32-26(19-31-25)40-24-4-2-3-21(17-24)33-27(37)20-5-7-22(8-6-20)34-13-9-23(36)10-14-34/h2-8,17-19,23,36H,9-16H2,1H3,(H2,30,38)(H,33,37).
What are the key properties of [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate?
[1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate has a molecular weight of 562.70 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate is sourced from PubChem (CID 175366921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).