N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide

C22H33N3O4S — CID 170792780

IUPACN-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=C/C=C(/C#C[C@@H](CO)n1ccnc1[C@H](C)OC1CCCCO1)NS(=O)C(C)(C)C
InChIInChI=1S/C22H33N3O4S/c1-6-9-18(24-30(27)22(3,4)5)11-12-19(16-26)25-14-13-23-21(25)17(2)29-20-10-7-8-15-28-20/h6,9,13-14,17,19-20,24,26H,1,7-8,10,15-16H2,2-5H3/b18-9-/t17-,19-,20?,30?/m0/s1
InChIKeyFDNWDPVXUKHXTI-YAEYRUQPSA-N
MW435.59 g/mol
LogP3.15
Rot. Bonds8

About N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide

N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 170792780) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID170792780
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC NameN-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=C/C=C(/C#C[C@@H](CO)n1ccnc1[C@H](C)OC1CCCCO1)NS(=O)C(C)(C)C
InChIInChI=1S/C22H33N3O4S/c1-6-9-18(24-30(27)22(3,4)5)11-12-19(16-26)25-14-13-23-21(25)17(2)29-20-10-7-8-15-28-20/h6,9,13-14,17,19-20,24,26H,1,7-8,10,15-16H2,2-5H3/b18-9-/t17-,19-,20?,30?/m0/s1
InChIKeyFDNWDPVXUKHXTI-YAEYRUQPSA-N
XLogP3.15
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
CID 166757118
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792596
(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol
CID 170792750
(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
CID 170943114
[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
CID 174235084
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792786
5-iodo-3-[(1R)-1-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]propyl]-1,2-oxazole
CID 163591512
5-iodo-3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
CID 166757161
CID 177227528
CID 177227528
2-[1-(oxan-2-yloxy)ethyl]-1H-imidazole
CID 166757522
4-[4-[3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-yn-1-ol
CID 171521416
4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
CID 174239416

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide (CID 170792780) is N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide is C=C/C=C(/C#C[C@@H](CO)n1ccnc1[C@H](C)OC1CCCCO1)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is FDNWDPVXUKHXTI-YAEYRUQPSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-6-9-18(24-30(27)22(3,4)5)11-12-19(16-26)25-14-13-23-21(25)17(2)29-20-10-7-8-15-28-20/h6,9,13-14,17,19-20,24,26H,1,7-8,10,15-16H2,2-5H3/b18-9-/t17-,19-,20?,30?/m0/s1.
What are the key properties of N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide?
N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 435.59 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170792780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).