2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole

C18H27N5S — CID 124567986

IUPAC2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole
SMILESCc1nc(CCN2CCC[C@H](c3nnc4n3CCCCC4)C2)cs1
InChIInChI=1S/C18H27N5S/c1-14-19-16(13-24-14)8-11-22-9-5-6-15(12-22)18-21-20-17-7-3-2-4-10-23(17)18/h13,15H,2-12H2,1H3/t15-/m0/s1
InChIKeySCWJKNXQVQQECI-HNNXBMFYSA-N
MW345.52 g/mol
LogP3.19
Rot. Bonds4

About 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole

2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole (PubChem CID 124567986) has the molecular formula C18H27N5S and a molecular weight of 345.52 g/mol. Its IUPAC name is 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole
PubChem CID124567986
Molecular FormulaC18H27N5S
Molecular Weight345.52 g/mol
Exact Mass345.20
IUPAC Name2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole
SMILESCc1nc(CCN2CCC[C@H](c3nnc4n3CCCCC4)C2)cs1
InChIInChI=1S/C18H27N5S/c1-14-19-16(13-24-14)8-11-22-9-5-6-15(12-22)18-21-20-17-7-3-2-4-10-23(17)18/h13,15H,2-12H2,1H3/t15-/m0/s1
InChIKeySCWJKNXQVQQECI-HNNXBMFYSA-N
XLogP3.19
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole (CID 124567986) is 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole is Cc1nc(CCN2CCC[C@H](c3nnc4n3CCCCC4)C2)cs1.
What is the InChIKey of 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is SCWJKNXQVQQECI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N5S/c1-14-19-16(13-24-14)8-11-22-9-5-6-15(12-22)18-21-20-17-7-3-2-4-10-23(17)18/h13,15H,2-12H2,1H3/t15-/m0/s1.
What are the key properties of 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole?
2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole has a molecular weight of 345.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 124567986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).