tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate

C22H32N4O3S — CID 56526213

IUPACtert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1CCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)24-14-15-7-4-5-11-26(15)12-10-19(27)25-20-17(13-23)16-8-6-9-18(16)30-20/h15H,4-12,14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyYLBWHOWQTJULPW-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate (PubChem CID 56526213) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate
PubChem CID56526213
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1CCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)24-14-15-7-4-5-11-26(15)12-10-19(27)25-20-17(13-23)16-8-6-9-18(16)30-20/h15H,4-12,14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyYLBWHOWQTJULPW-UHFFFAOYSA-N
XLogP3.82
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734381
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
CID 24589235
ethyl 1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidine-4-carboxylate
CID 24588636
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(2-phenylpyrrolidin-1-yl)propanamide
CID 55499106
1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55916765
tert-butyl N-[[1-(2-methoxyethyl)piperidin-2-yl]methyl]carbamate
CID 60606736
trans-(1R,2R)-N-[3-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 96543615
tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate
CID 97308407
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24589352
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate (CID 56526213) is tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCN1CCC(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is YLBWHOWQTJULPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)24-14-15-7-4-5-11-26(15)12-10-19(27)25-20-17(13-23)16-8-6-9-18(16)30-20/h15H,4-12,14H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 432.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 56526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).