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

C19H25N3O2S — CID 96543615

IUPACtrans-(1R,2R)-N-[3-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1sc2c(c1C#N)CCCCCC2
InChIInChI=1S/C19H25N3O2S/c1-12-10-14(12)18(24)21-9-8-17(23)22-19-15(11-20)13-6-4-2-3-5-7-16(13)25-19/h12,14H,2-10H2,1H3,(H,21,24)(H,22,23)/t12-,14-/m1/s1
InChIKeyULSQQOOJSDZBEA-TZMCWYRMSA-N
MW359.50 g/mol
LogP3.38
Rot. Bonds5

About 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

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 (PubChem CID 96543615) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID96543615
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nametrans-(1R,2R)-N-[3-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1sc2c(c1C#N)CCCCCC2
InChIInChI=1S/C19H25N3O2S/c1-12-10-14(12)18(24)21-9-8-17(23)22-19-15(11-20)13-6-4-2-3-5-7-16(13)25-19/h12,14H,2-10H2,1H3,(H,21,24)(H,22,23)/t12-,14-/m1/s1
InChIKeyULSQQOOJSDZBEA-TZMCWYRMSA-N
XLogP3.38
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
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CID 8930112
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
CID 3447666
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 27067386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1sc2c(c1C#N)CCCCCC2.
What is the InChIKey of 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?
The InChIKey is ULSQQOOJSDZBEA-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-10-14(12)18(24)21-9-8-17(23)22-19-15(11-20)13-6-4-2-3-5-7-16(13)25-19/h12,14H,2-10H2,1H3,(H,21,24)(H,22,23)/t12-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 359.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 96543615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).