N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane

C21H32N2O5S2 — CID 159749756

IUPACN-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]2OCC(=O)[C@H]21)c1ccoc1.S.S
InChIInChI=1S/C21H28N2O5.2H2S/c24-17-13-28-18-7-4-9-23(19(17)18)21(26)16(11-14-5-2-1-3-6-14)22-20(25)15-8-10-27-12-15;;/h8,10,12,14,16,18-19H,1-7,9,11,13H2,(H,22,25);2*1H2/t16-,18+,19+;;/m0../s1
InChIKeyNDMTUBOHPISZJH-DEEQDPHJSA-N
MW456.63 g/mol
LogP2.53
Rot. Bonds5

About N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane

N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane (PubChem CID 159749756) has the molecular formula C21H32N2O5S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
PubChem CID159749756
Molecular FormulaC21H32N2O5S2
Molecular Weight456.63 g/mol
Exact Mass456.18
IUPAC NameN-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]2OCC(=O)[C@H]21)c1ccoc1.S.S
InChIInChI=1S/C21H28N2O5.2H2S/c24-17-13-28-18-7-4-9-23(19(17)18)21(26)16(11-14-5-2-1-3-6-14)22-20(25)15-8-10-27-12-15;;/h8,10,12,14,16,18-19H,1-7,9,11,13H2,(H,22,25);2*1H2/t16-,18+,19+;;/m0../s1
InChIKeyNDMTUBOHPISZJH-DEEQDPHJSA-N
XLogP2.53
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane with MolForge

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Related Compounds

N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclopentyl-1-oxopropan-2-yl]furan-3-carboxamide;methane;sulfane
CID 159867629
N-[(2S)-3-cyclopentyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]furan-3-carboxamide
CID 91262379
N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
CID 91597441
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide
CID 59791648
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane
CID 159475204
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
CID 90950595
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane
CID 162222449
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-phenylbenzamide
CID 72563054
N-[3-cyclopropyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-imidazol-1-ylbenzamide
CID 69051102
N-[4-methyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 69052038
N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
CID 159916584
4-(difluoromethoxy)-N-[4-methyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)pentan-2-yl]benzamide
CID 69052022

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
The IUPAC name of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane (CID 159749756) is N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane is O=C(N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]2OCC(=O)[C@H]21)c1ccoc1.S.S.
What is the InChIKey of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
The InChIKey is NDMTUBOHPISZJH-DEEQDPHJSA-N. The full InChI is InChI=1S/C21H28N2O5.2H2S/c24-17-13-28-18-7-4-9-23(19(17)18)21(26)16(11-14-5-2-1-3-6-14)22-20(25)15-8-10-27-12-15;;/h8,10,12,14,16,18-19H,1-7,9,11,13H2,(H,22,25);2*1H2/t16-,18+,19+;;/m0../s1.
What are the key properties of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane has a molecular weight of 456.63 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane is sourced from PubChem (CID 159749756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).