(1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

C18H25N5S — CID 97232267

IUPAC(1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESC[C@H](Cc1nc2ccccc2s1)NC[C@@H](c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H25N5S/c1-13(9-18-21-15-7-5-6-8-17(15)24-18)19-11-16(22(2)3)14-10-20-23(4)12-14/h5-8,10,12-13,16,19H,9,11H2,1-4H3/t13-,16+/m1/s1
InChIKeyQVKAWGAEHHAZRA-CJNGLKHVSA-N
MW343.50 g/mol
LogP2.85
Rot. Bonds7

About (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

(1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 97232267) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID97232267
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name(1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESC[C@H](Cc1nc2ccccc2s1)NC[C@@H](c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H25N5S/c1-13(9-18-21-15-7-5-6-8-17(15)24-18)19-11-16(22(2)3)14-10-20-23(4)12-14/h5-8,10,12-13,16,19H,9,11H2,1-4H3/t13-,16+/m1/s1
InChIKeyQVKAWGAEHHAZRA-CJNGLKHVSA-N
XLogP2.85
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine with MolForge

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Related Compounds

N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(2-methylquinolin-4-yl)ethane-1,2-diamine
CID 133306714
2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 104631808
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688664
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65192059
6-[[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridine-2-carbonitrile
CID 133304739
2-(1,3-benzothiazol-2-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 102804188
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
5-[1-(1,3-benzothiazol-2-yl)propan-2-ylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 138028421
N-[3-(1,3-benzothiazol-2-yl)-2-methylpropyl]cyclopropanamine
CID 104631791
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide
CID 71910381
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 71866461

Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (CID 97232267) is (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is C[C@H](Cc1nc2ccccc2s1)NC[C@@H](c1cnn(C)c1)N(C)C.
What is the InChIKey of (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is QVKAWGAEHHAZRA-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H25N5S/c1-13(9-18-21-15-7-5-6-8-17(15)24-18)19-11-16(22(2)3)14-10-20-23(4)12-14/h5-8,10,12-13,16,19H,9,11H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
(1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 343.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 97232267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).