3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide

C17H20F3N3OS — CID 155186376

IUPAC3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide
SMILESN#CNC1CC(C(=O)Nc2cc(C(F)(F)F)c(C3CCCCC3)s2)C1
InChIInChI=1S/C17H20F3N3OS/c18-17(19,20)13-8-14(25-15(13)10-4-2-1-3-5-10)23-16(24)11-6-12(7-11)22-9-21/h8,10-12,22H,1-7H2,(H,23,24)
InChIKeyBXWLTJOHTFBGQJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.60
Rot. Bonds4

About 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide

3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide (PubChem CID 155186376) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide
PubChem CID155186376
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide
SMILESN#CNC1CC(C(=O)Nc2cc(C(F)(F)F)c(C3CCCCC3)s2)C1
InChIInChI=1S/C17H20F3N3OS/c18-17(19,20)13-8-14(25-15(13)10-4-2-1-3-5-10)23-16(24)11-6-12(7-11)22-9-21/h8,10-12,22H,1-7H2,(H,23,24)
InChIKeyBXWLTJOHTFBGQJ-UHFFFAOYSA-N
XLogP4.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide
CID 91338575
2-methyl-4-(methylamino)-4-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 142420161
(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 156696247
N-[5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696386
2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 156696488
N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696531
trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 166003683
N-[cyclobutyl-(4-fluorophenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86891991
trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 156696385
N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 156696417
[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium
CID 157437813
2-amino-4-methyl-N-[5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]thiophen-2-yl]pentanamide
CID 140282787

Frequently Asked Questions

What is the IUPAC name of 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide (CID 155186376) is 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide is N#CNC1CC(C(=O)Nc2cc(C(F)(F)F)c(C3CCCCC3)s2)C1.
What is the InChIKey of 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide?
The InChIKey is BXWLTJOHTFBGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c18-17(19,20)13-8-14(25-15(13)10-4-2-1-3-5-10)23-16(24)11-6-12(7-11)22-9-21/h8,10-12,22H,1-7H2,(H,23,24).
What are the key properties of 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide?
3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide has a molecular weight of 371.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 155186376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).