2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole

C16H19N5S — CID 165427379

IUPAC2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole
SMILESCC(C)c1nnc2n1[C@@H](C)CN(c1nc3ccccc3s1)C2
InChIInChI=1S/C16H19N5S/c1-10(2)15-19-18-14-9-20(8-11(3)21(14)15)16-17-12-6-4-5-7-13(12)22-16/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyADNNPXMJGYQLKF-NSHDSACASA-N
MW313.43 g/mol
LogP3.59
Rot. Bonds2

About 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole

2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole (PubChem CID 165427379) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole
PubChem CID165427379
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole
SMILESCC(C)c1nnc2n1[C@@H](C)CN(c1nc3ccccc3s1)C2
InChIInChI=1S/C16H19N5S/c1-10(2)15-19-18-14-9-20(8-11(3)21(14)15)16-17-12-6-4-5-7-13(12)22-16/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyADNNPXMJGYQLKF-NSHDSACASA-N
XLogP3.59
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 134706742
N,6-dimethyl-2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-4-amine
CID 165425442
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
1-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]ethanol
CID 133397784
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164695047
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole (CID 165427379) is 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole is CC(C)c1nnc2n1[C@@H](C)CN(c1nc3ccccc3s1)C2.
What is the InChIKey of 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole?
The InChIKey is ADNNPXMJGYQLKF-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5S/c1-10(2)15-19-18-14-9-20(8-11(3)21(14)15)16-17-12-6-4-5-7-13(12)22-16/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole?
2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole has a molecular weight of 313.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzothiazole is sourced from PubChem (CID 165427379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).