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

C16H23N5S — CID 99821764

IUPAC(7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCc1nc2c(s1)[C@@H](NCc1nnc3n1CCCC3)CCC2
InChIInChI=1S/C16H23N5S/c1-2-15-18-12-7-5-6-11(16(12)22-15)17-10-14-20-19-13-8-3-4-9-21(13)14/h11,17H,2-10H2,1H3/t11-/m0/s1
InChIKeyODACZBYXYPFTPJ-NSHDSACASA-N
MW317.46 g/mol
LogP2.80
Rot. Bonds4

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

(7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 99821764) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name(7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID99821764
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name(7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCc1nc2c(s1)[C@@H](NCc1nnc3n1CCCC3)CCC2
InChIInChI=1S/C16H23N5S/c1-2-15-18-12-7-5-6-11(16(12)22-15)17-10-14-20-19-13-8-3-4-9-21(13)14/h11,17H,2-10H2,1H3/t11-/m0/s1
InChIKeyODACZBYXYPFTPJ-NSHDSACASA-N
XLogP2.80
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 99821764) is (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCc1nc2c(s1)[C@@H](NCc1nnc3n1CCCC3)CCC2.
What is the InChIKey of (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is ODACZBYXYPFTPJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N5S/c1-2-15-18-12-7-5-6-11(16(12)22-15)17-10-14-20-19-13-8-3-4-9-21(13)14/h11,17H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
(7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 317.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-ethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 99821764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).