5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide

C18H24N4O3S2 — CID 143163385

IUPAC5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NCCN2C(=O)CSC2=O)sc1NC1CCCCC1
InChIInChI=1S/C18H24N4O3S2/c1-11(19)13-9-14(27-17(13)21-12-5-3-2-4-6-12)16(24)20-7-8-22-15(23)10-26-18(22)25/h9,12,19,21H,2-8,10H2,1H3,(H,20,24)/b19-11+
InChIKeyYRCKSZFFZMKTMK-YBFXNURJSA-N
MW408.55 g/mol
LogP3.31
Rot. Bonds7

About 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide

5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide (PubChem CID 143163385) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide
PubChem CID143163385
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NCCN2C(=O)CSC2=O)sc1NC1CCCCC1
InChIInChI=1S/C18H24N4O3S2/c1-11(19)13-9-14(27-17(13)21-12-5-3-2-4-6-12)16(24)20-7-8-22-15(23)10-26-18(22)25/h9,12,19,21H,2-8,10H2,1H3,(H,20,24)/b19-11+
InChIKeyYRCKSZFFZMKTMK-YBFXNURJSA-N
XLogP3.31
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide;molecular hydrogen
CID 176716487
N-[5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119633459
3-fluoro-N-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
CID 119651035
5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide
CID 176716488
N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide
CID 143163397
5-(cyclohexylamino)-4-ethanimidoyl-N-[4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]thiophene-2-carboxamide
CID 143163406
4-ethanimidoyl-5-(ethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 143163409
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thiophene-2-carboxamide
CID 143163412
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 143163424
Cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium
CID 147092185

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide?
The IUPAC name of 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide (CID 143163385) is 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide.
What is the SMILES notation for 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide?
The canonical SMILES for 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide is [H]/N=C(\C)c1cc(C(=O)NCCN2C(=O)CSC2=O)sc1NC1CCCCC1.
What is the InChIKey of 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide?
The InChIKey is YRCKSZFFZMKTMK-YBFXNURJSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-11(19)13-9-14(27-17(13)21-12-5-3-2-4-6-12)16(24)20-7-8-22-15(23)10-26-18(22)25/h9,12,19,21H,2-8,10H2,1H3,(H,20,24)/b19-11+.
What are the key properties of 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide?
5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide is sourced from PubChem (CID 143163385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).