benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate

C31H31N5O2S — CID 11620807

IUPACbenzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cs1
InChIInChI=1S/C31H31N5O2S/c1-35(19-22-12-14-36(15-13-22)31(37)38-20-23-8-4-2-5-9-23)30-34-28(21-39-30)27-18-33-29-26(27)16-25(17-32-29)24-10-6-3-7-11-24/h2-11,16-18,21-22H,12-15,19-20H2,1H3,(H,32,33)
InChIKeyQJYLUXGRTUOIKO-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.84
Rot. Bonds7

About benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 11620807) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID11620807
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC Namebenzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cs1
InChIInChI=1S/C31H31N5O2S/c1-35(19-22-12-14-36(15-13-22)31(37)38-20-23-8-4-2-5-9-23)30-34-28(21-39-30)27-18-33-29-26(27)16-25(17-32-29)24-10-6-3-7-11-24/h2-11,16-18,21-22H,12-15,19-20H2,1H3,(H,32,33)
InChIKeyQJYLUXGRTUOIKO-UHFFFAOYSA-N
XLogP6.84
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[(4-phenyl-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933656
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benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141403762
2-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetamide
CID 90919532
1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122421833
ethyl 4-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 60529056
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate (CID 11620807) is benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1nc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cs1.
What is the InChIKey of benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is QJYLUXGRTUOIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-35(19-22-12-14-36(15-13-22)31(37)38-20-23-8-4-2-5-9-23)30-34-28(21-39-30)27-18-33-29-26(27)16-25(17-32-29)24-10-6-3-7-11-24/h2-11,16-18,21-22H,12-15,19-20H2,1H3,(H,32,33).
What are the key properties of benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 537.69 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11620807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).