(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol

C20H36N4O3S — CID 159707663

IUPAC(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
SMILESC=S(N)(=O)c1ccc(CN2CCN(C[C@H](C)O)CCN(C[C@H](C)O)CC2)cc1
InChIInChI=1S/C20H36N4O3S/c1-17(25)14-22-8-9-23(15-18(2)26)11-13-24(12-10-22)16-19-4-6-20(7-5-19)28(3,21)27/h4-7,17-18,25-26H,3,8-16H2,1-2H3,(H2,21,27)/t17-,18-,28?/m0/s1
InChIKeyJVBYNVTYVDYBNP-SAXZKVMDSA-N
MW412.60 g/mol
LogP-0.18
Rot. Bonds7

About (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol

(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol (PubChem CID 159707663) has the molecular formula C20H36N4O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
PubChem CID159707663
Molecular FormulaC20H36N4O3S
Molecular Weight412.60 g/mol
Exact Mass412.25
IUPAC Name(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
SMILESC=S(N)(=O)c1ccc(CN2CCN(C[C@H](C)O)CCN(C[C@H](C)O)CC2)cc1
InChIInChI=1S/C20H36N4O3S/c1-17(25)14-22-8-9-23(15-18(2)26)11-13-24(12-10-22)16-19-4-6-20(7-5-19)28(3,21)27/h4-7,17-18,25-26H,3,8-16H2,1-2H3,(H2,21,27)/t17-,18-,28?/m0/s1
InChIKeyJVBYNVTYVDYBNP-SAXZKVMDSA-N
XLogP-0.18
TPSA93.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol with MolForge

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Related Compounds

4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 95750555
[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methylphosphonic acid
CID 158781982
[[4-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]sulfonylamino]methyl-hydroxyphosphinate
CID 163849627
(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate
CID 153461661
2-amino-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 62776718
sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate
CID 171758915
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
CID 165144516
4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 113222701
(4-ethylsulfonylphenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95332327
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol (CID 159707663) is (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol is C=S(N)(=O)c1ccc(CN2CCN(C[C@H](C)O)CCN(C[C@H](C)O)CC2)cc1.
What is the InChIKey of (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol?
The InChIKey is JVBYNVTYVDYBNP-SAXZKVMDSA-N. The full InChI is InChI=1S/C20H36N4O3S/c1-17(25)14-22-8-9-23(15-18(2)26)11-13-24(12-10-22)16-19-4-6-20(7-5-19)28(3,21)27/h4-7,17-18,25-26H,3,8-16H2,1-2H3,(H2,21,27)/t17-,18-,28?/m0/s1.
What are the key properties of (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol?
(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol has a molecular weight of 412.60 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol is sourced from PubChem (CID 159707663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).