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'}

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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).