(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine

C25H38N6OS — CID 166804259

IUPAC(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\CNN(C)SCc2ccccc2)N(C)N)ccc1O[C@H]1CCCC(C)C1
InChIInChI=1S/C25H38N6OS/c1-18-9-8-12-21(15-18)32-24-14-13-22(29-19(24)2)25(26)23(30(3)27)16-28-31(4)33-17-20-10-6-5-7-11-20/h5-7,10-11,13-14,18,21,28H,8-9,12,15-17,26-27H2,1-4H3/b25-23-/t18?,21-/m0/s1
InChIKeyGLAZXVQBAIVBMO-BOLIALKOSA-N
MW470.69 g/mol
LogP4.07
Rot. Bonds10

About (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine

(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine (PubChem CID 166804259) has the molecular formula C25H38N6OS and a molecular weight of 470.69 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine
PubChem CID166804259
Molecular FormulaC25H38N6OS
Molecular Weight470.69 g/mol
Exact Mass470.28
IUPAC Name(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\CNN(C)SCc2ccccc2)N(C)N)ccc1O[C@H]1CCCC(C)C1
InChIInChI=1S/C25H38N6OS/c1-18-9-8-12-21(15-18)32-24-14-13-22(29-19(24)2)25(26)23(30(3)27)16-28-31(4)33-17-20-10-6-5-7-11-20/h5-7,10-11,13-14,18,21,28H,8-9,12,15-17,26-27H2,1-4H3/b25-23-/t18?,21-/m0/s1
InChIKeyGLAZXVQBAIVBMO-BOLIALKOSA-N
XLogP4.07
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.69
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine (CID 166804259) is (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine is Cc1nc(/C(N)=C(\CNN(C)SCc2ccccc2)N(C)N)ccc1O[C@H]1CCCC(C)C1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
The InChIKey is GLAZXVQBAIVBMO-BOLIALKOSA-N. The full InChI is InChI=1S/C25H38N6OS/c1-18-9-8-12-21(15-18)32-24-14-13-22(29-19(24)2)25(26)23(30(3)27)16-28-31(4)33-17-20-10-6-5-7-11-20/h5-7,10-11,13-14,18,21,28H,8-9,12,15-17,26-27H2,1-4H3/b25-23-/t18?,21-/m0/s1.
What are the key properties of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine has a molecular weight of 470.69 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine is sourced from PubChem (CID 166804259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).