(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C16H27N5S — CID 94823154

IUPAC(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCc1nn(C)c(N(C)C)c1CNC[C@@H](c1cccs1)N(C)C
InChIInChI=1S/C16H27N5S/c1-12-13(16(20(4)5)21(6)18-12)10-17-11-14(19(2)3)15-8-7-9-22-15/h7-9,14,17H,10-11H2,1-6H3/t14-/m0/s1
InChIKeyXKHDMHKAUHDSOB-AWEZNQCLSA-N
MW321.49 g/mol
LogP2.25
Rot. Bonds7

About (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 94823154) has the molecular formula C16H27N5S and a molecular weight of 321.49 g/mol. Its IUPAC name is (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID94823154
Molecular FormulaC16H27N5S
Molecular Weight321.49 g/mol
Exact Mass321.20
IUPAC Name(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCc1nn(C)c(N(C)C)c1CNC[C@@H](c1cccs1)N(C)C
InChIInChI=1S/C16H27N5S/c1-12-13(16(20(4)5)21(6)18-12)10-17-11-14(19(2)3)15-8-7-9-22-15/h7-9,14,17H,10-11H2,1-6H3/t14-/m0/s1
InChIKeyXKHDMHKAUHDSOB-AWEZNQCLSA-N
XLogP2.25
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 9453083
N'-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79578963
N,N-dimethyl-N'-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 55208645
N,N,1-trimethyl-3-propan-2-yl-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]pyrazol-5-amine
CID 94823190
N,N-dimethyl-N'-[(1-propylimidazol-2-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 62957529
N,N-dimethyl-N'-(1,3-thiazol-5-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 62760162
4-[[(2-chlorophenyl)methylamino]methyl]-N,N,1,3-tetramethylpyrazol-5-amine
CID 51104667
3-chloro-2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]phenol
CID 78959189
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 43182619
N,N,1,3-tetramethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-amine
CID 43281251
(2S)-2-[[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]methyl]-3-(4-fluorophenyl)propan-1-ol
CID 95139543
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N,N,1,3-tetramethylpyrazol-5-amine;hydrochloride
CID 51105339

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 94823154) is (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is Cc1nn(C)c(N(C)C)c1CNC[C@@H](c1cccs1)N(C)C.
What is the InChIKey of (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is XKHDMHKAUHDSOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N5S/c1-12-13(16(20(4)5)21(6)18-12)10-17-11-14(19(2)3)15-8-7-9-22-15/h7-9,14,17H,10-11H2,1-6H3/t14-/m0/s1.
What are the key properties of (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
(1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 321.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 94823154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).