trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide

C17H28N2O3S — CID 91772741

IUPACtrans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESCN(C)Cc1ccc(CSCCNC(=O)[C@H]2CCC[C@H](O)C2)o1
InChIInChI=1S/C17H28N2O3S/c1-19(2)11-15-6-7-16(22-15)12-23-9-8-18-17(21)13-4-3-5-14(20)10-13/h6-7,13-14,20H,3-5,8-12H2,1-2H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyXUNKBZBLPDKBEC-KBPBESRZSA-N
MW340.49 g/mol
LogP2.24
Rot. Bonds8

About trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide

trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 91772741) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID91772741
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Nametrans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESCN(C)Cc1ccc(CSCCNC(=O)[C@H]2CCC[C@H](O)C2)o1
InChIInChI=1S/C17H28N2O3S/c1-19(2)11-15-6-7-16(22-15)12-23-9-8-18-17(21)13-4-3-5-14(20)10-13/h6-7,13-14,20H,3-5,8-12H2,1-2H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyXUNKBZBLPDKBEC-KBPBESRZSA-N
XLogP2.24
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72867642
cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 133267041
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
1-N'-cyclohexa-1,4-dien-1-yl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70452694
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 70573771
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine
CID 70452928
1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70430247
3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide (CID 91772741) is trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide is CN(C)Cc1ccc(CSCCNC(=O)[C@H]2CCC[C@H](O)C2)o1.
What is the InChIKey of trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is XUNKBZBLPDKBEC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-19(2)11-15-6-7-16(22-15)12-23-9-8-18-17(21)13-4-3-5-14(20)10-13/h6-7,13-14,20H,3-5,8-12H2,1-2H3,(H,18,21)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide?
trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 91772741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).