(2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine

C16H23Cl2N5S — CID 151151577

IUPAC(2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine
SMILESCn1nnc(Cl)c1-c1cc(N[C@H](CN)CC2CCCCC2)sc1Cl
InChIInChI=1S/C16H23Cl2N5S/c1-23-14(15(17)21-22-23)12-8-13(24-16(12)18)20-11(9-19)7-10-5-3-2-4-6-10/h8,10-11,20H,2-7,9,19H2,1H3/t11-/m0/s1
InChIKeyMYIJUBPMHYDUJK-NSHDSACASA-N
MW388.37 g/mol
LogP4.56
Rot. Bonds6

About (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine

(2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine (PubChem CID 151151577) has the molecular formula C16H23Cl2N5S and a molecular weight of 388.37 g/mol. Its IUPAC name is (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine
PubChem CID151151577
Molecular FormulaC16H23Cl2N5S
Molecular Weight388.37 g/mol
Exact Mass387.11
IUPAC Name(2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine
SMILESCn1nnc(Cl)c1-c1cc(N[C@H](CN)CC2CCCCC2)sc1Cl
InChIInChI=1S/C16H23Cl2N5S/c1-23-14(15(17)21-22-23)12-8-13(24-16(12)18)20-11(9-19)7-10-5-3-2-4-6-10/h8,10-11,20H,2-7,9,19H2,1H3/t11-/m0/s1
InChIKeyMYIJUBPMHYDUJK-NSHDSACASA-N
XLogP4.56
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 24996595
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-5-methyl-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24996914
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophene-2-carboxamide
CID 76576476
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cycloheptylpropan-2-yl]hydrazine
CID 105333976
(2S)-2-N-[5-chloro-4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-(3-fluorophenyl)propane-1,2-diamine
CID 151033260
2-N-(2-bromo-5-methylphenyl)-3-cyclohexylpropane-1,2-diamine
CID 82761182
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cycloheptyl-N-methylpropan-2-amine
CID 105034892
1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine
CID 106464672
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclohexylethanamine
CID 106464757
[1-cycloheptyl-4-(1-methylimidazol-2-yl)butan-2-yl]hydrazine
CID 105340281
2-cyclohexyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 115858431
1-(4-chloro-1-methylpyrazol-5-yl)-2-cycloheptylethanol
CID 115836779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine (CID 151151577) is (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine is Cn1nnc(Cl)c1-c1cc(N[C@H](CN)CC2CCCCC2)sc1Cl.
What is the InChIKey of (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine?
The InChIKey is MYIJUBPMHYDUJK-NSHDSACASA-N. The full InChI is InChI=1S/C16H23Cl2N5S/c1-23-14(15(17)21-22-23)12-8-13(24-16(12)18)20-11(9-19)7-10-5-3-2-4-6-10/h8,10-11,20H,2-7,9,19H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine?
(2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine has a molecular weight of 388.37 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[5-chloro-4-(5-chloro-3-methyltriazol-4-yl)thiophen-2-yl]-3-cyclohexylpropane-1,2-diamine is sourced from PubChem (CID 151151577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).