N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine

C17H29N7S — CID 91513901

IUPACN'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine
SMILESNCCCN[C@H](CCN1CC(N2NC=NN2)C1)CSc1ccccc1
InChIInChI=1S/C17H29N7S/c18-8-4-9-19-15(13-25-17-5-2-1-3-6-17)7-10-23-11-16(12-23)24-21-14-20-22-24/h1-3,5-6,14-16,19,22H,4,7-13,18H2,(H,20,21)/t15-/m1/s1
InChIKeyLAASTBALENFPBG-OAHLLOKOSA-N
MW363.54 g/mol
LogP0.43
Rot. Bonds11

About N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine

N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine (PubChem CID 91513901) has the molecular formula C17H29N7S and a molecular weight of 363.54 g/mol. Its IUPAC name is N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine
PubChem CID91513901
Molecular FormulaC17H29N7S
Molecular Weight363.54 g/mol
Exact Mass363.22
IUPAC NameN'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine
SMILESNCCCN[C@H](CCN1CC(N2NC=NN2)C1)CSc1ccccc1
InChIInChI=1S/C17H29N7S/c18-8-4-9-19-15(13-25-17-5-2-1-3-6-17)7-10-23-11-16(12-23)24-21-14-20-22-24/h1-3,5-6,14-16,19,22H,4,7-13,18H2,(H,20,21)/t15-/m1/s1
InChIKeyLAASTBALENFPBG-OAHLLOKOSA-N
XLogP0.43
TPSA80.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 91272391
1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol
CID 71503886
(2R)-4-[4-(3-methylbutyl)piperazin-1-yl]-1-phenylsulfanyl-N-propan-2-ylbutan-2-amine
CID 155613541
1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 67069523
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 130244453
3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 167702336
(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
2-(3-methylbutylamino)-3-phenylsulfanylpropan-1-ol;hydrochloride
CID 22723357
3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
CID 117068074
3-phenylsulfanyl-2-(propylamino)propan-1-ol
CID 64819067
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
CID 166823184

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine (CID 91513901) is N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine is NCCCN[C@H](CCN1CC(N2NC=NN2)C1)CSc1ccccc1.
What is the InChIKey of N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine?
The InChIKey is LAASTBALENFPBG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H29N7S/c18-8-4-9-19-15(13-25-17-5-2-1-3-6-17)7-10-23-11-16(12-23)24-21-14-20-22-24/h1-3,5-6,14-16,19,22H,4,7-13,18H2,(H,20,21)/t15-/m1/s1.
What are the key properties of N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine?
N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine has a molecular weight of 363.54 g/mol, XLogP of 0.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-4-[3-(1,3-dihydrotetrazol-2-yl)azetidin-1-yl]-1-phenylsulfanylbutan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 91513901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).