N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine

C16H19N5S — CID 95326395

IUPACN-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCCc1nnc2n1C[C@H](CNc1nc3ccccc3s1)CC2
InChIInChI=1S/C16H19N5S/c1-2-14-19-20-15-8-7-11(10-21(14)15)9-17-16-18-12-5-3-4-6-13(12)22-16/h3-6,11H,2,7-10H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyCGHLEHDYICPOFU-NSHDSACASA-N
MW313.43 g/mol
LogP3.12
Rot. Bonds4

About N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine

N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 95326395) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID95326395
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC NameN-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCCc1nnc2n1C[C@H](CNc1nc3ccccc3s1)CC2
InChIInChI=1S/C16H19N5S/c1-2-14-19-20-15-8-7-11(10-21(14)15)9-17-16-18-12-5-3-4-6-13(12)22-16/h3-6,11H,2,7-10H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyCGHLEHDYICPOFU-NSHDSACASA-N
XLogP3.12
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]quinazolin-4-amine
CID 95764258
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
N-[(3-aminocyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 66005217
N-[(3-aminocyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 114146982
2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
CID 95311250
N-(oxan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 47292416
N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]quinoxalin-2-amine
CID 95328023
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95302274
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142498
7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 60857378
6-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 79142087
(6R)-N-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95323884

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine (CID 95326395) is N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine is CCc1nnc2n1C[C@H](CNc1nc3ccccc3s1)CC2.
What is the InChIKey of N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is CGHLEHDYICPOFU-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5S/c1-2-14-19-20-15-8-7-11(10-21(14)15)9-17-16-18-12-5-3-4-6-13(12)22-16/h3-6,11H,2,7-10H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine?
N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 313.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 95326395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).