3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

C16H23N5O2S — CID 37170556

IUPAC3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCc1csc(=O)n1CCC(=O)N[C@H](C)c1nnc2n1CCCCC2
InChIInChI=1S/C16H23N5O2S/c1-11-10-24-16(23)20(11)9-7-14(22)17-12(2)15-19-18-13-6-4-3-5-8-21(13)15/h10,12H,3-9H2,1-2H3,(H,17,22)/t12-/m1/s1
InChIKeyBNBGZBCELWFJJN-GFCCVEGCSA-N
MW349.46 g/mol
LogP1.80
Rot. Bonds5

About 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (PubChem CID 37170556) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
PubChem CID37170556
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCc1csc(=O)n1CCC(=O)N[C@H](C)c1nnc2n1CCCCC2
InChIInChI=1S/C16H23N5O2S/c1-11-10-24-16(23)20(11)9-7-14(22)17-12(2)15-19-18-13-6-4-3-5-8-21(13)15/h10,12H,3-9H2,1-2H3,(H,17,22)/t12-/m1/s1
InChIKeyBNBGZBCELWFJJN-GFCCVEGCSA-N
XLogP1.80
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The IUPAC name of 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (CID 37170556) is 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is Cc1csc(=O)n1CCC(=O)N[C@H](C)c1nnc2n1CCCCC2.
What is the InChIKey of 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The InChIKey is BNBGZBCELWFJJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11-10-24-16(23)20(11)9-7-14(22)17-12(2)15-19-18-13-6-4-3-5-8-21(13)15/h10,12H,3-9H2,1-2H3,(H,17,22)/t12-/m1/s1.
What are the key properties of 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide has a molecular weight of 349.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is sourced from PubChem (CID 37170556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).