ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate

C29H29N5O2S — CID 122526517

IUPACethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cncc(Sc2cnc(N3CCCC3)c(N(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C29H29N5O2S/c1-2-36-29(35)32-22-17-25(20-30-19-22)37-26-18-27(28(31-21-26)33-15-9-10-16-33)34(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21H,2,9-10,15-16H2,1H3,(H,32,35)
InChIKeyAIUHSXLJADKVPW-UHFFFAOYSA-N
MW511.65 g/mol
LogP7.27
Rot. Bonds8

About ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate

ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate (PubChem CID 122526517) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate
PubChem CID122526517
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Nameethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cncc(Sc2cnc(N3CCCC3)c(N(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C29H29N5O2S/c1-2-36-29(35)32-22-17-25(20-30-19-22)37-26-18-27(28(31-21-26)33-15-9-10-16-33)34(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21H,2,9-10,15-16H2,1H3,(H,32,35)
InChIKeyAIUHSXLJADKVPW-UHFFFAOYSA-N
XLogP7.27
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate
CID 60715583
ethyl N-[5-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]carbamate
CID 129315588
ethyl N-[6-(3-methylphenyl)sulfanyl-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 22570393
ethyl N-[4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]phenyl]carbamate
CID 171678844
ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate
CID 13123931
ethyl N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]carbamate
CID 113015658
ethyl N-(6-deuterio-3-pyridinyl)carbamate
CID 175880525
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-[5-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyridinyl]carbamate
CID 113029652
ethyl N-[3-[methyl-[(2-piperidin-1-ylphenyl)methyl]carbamoyl]phenyl]carbamate
CID 24551621
ethyl N-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 37481999

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate (CID 122526517) is ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate is CCOC(=O)Nc1cncc(Sc2cnc(N3CCCC3)c(N(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate?
The InChIKey is AIUHSXLJADKVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-2-36-29(35)32-22-17-25(20-30-19-22)37-26-18-27(28(31-21-26)33-15-9-10-16-33)34(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21H,2,9-10,15-16H2,1H3,(H,32,35).
What are the key properties of ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate?
ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate has a molecular weight of 511.65 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[[5-(N-phenylanilino)-6-pyrrolidin-1-yl-3-pyridinyl]sulfanyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 122526517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).