ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C21H27N5O4S — CID 56526090

IUPACethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(CCC(=O)Nc3sccc3C(N)=O)CC2)nc1
InChIInChI=1S/C21H27N5O4S/c1-2-30-21(29)15-4-5-17(23-14-15)26-9-3-8-25(11-12-26)10-6-18(27)24-20-16(19(22)28)7-13-31-20/h4-5,7,13-14H,2-3,6,8-12H2,1H3,(H2,22,28)(H,24,27)
InChIKeyRVTOKDVFFDMEOD-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.96
Rot. Bonds8

About ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 56526090) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID56526090
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nameethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(CCC(=O)Nc3sccc3C(N)=O)CC2)nc1
InChIInChI=1S/C21H27N5O4S/c1-2-30-21(29)15-4-5-17(23-14-15)26-9-3-8-25(11-12-26)10-6-18(27)24-20-16(19(22)28)7-13-31-20/h4-5,7,13-14H,2-3,6,8-12H2,1H3,(H2,22,28)(H,24,27)
InChIKeyRVTOKDVFFDMEOD-UHFFFAOYSA-N
XLogP1.96
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526176
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526120
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526112
ethyl 6-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33373036
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 56526090) is ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(CCC(=O)Nc3sccc3C(N)=O)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is RVTOKDVFFDMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-2-30-21(29)15-4-5-17(23-14-15)26-9-3-8-25(11-12-26)10-6-18(27)24-20-16(19(22)28)7-13-31-20/h4-5,7,13-14H,2-3,6,8-12H2,1H3,(H2,22,28)(H,24,27).
What are the key properties of ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56526090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).