3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide

C19H23N5O2S — CID 91922601

IUPAC3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide
SMILESCOCc1nnc2n1CCC(NC(=O)CCc1nc3ccccc3s1)CC2
InChIInChI=1S/C19H23N5O2S/c1-26-12-17-23-22-16-7-6-13(10-11-24(16)17)20-18(25)8-9-19-21-14-4-2-3-5-15(14)27-19/h2-5,13H,6-12H2,1H3,(H,20,25)
InChIKeyNXIKFUSKCBGOOE-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.49
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide (PubChem CID 91922601) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide
PubChem CID91922601
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide
SMILESCOCc1nnc2n1CCC(NC(=O)CCc1nc3ccccc3s1)CC2
InChIInChI=1S/C19H23N5O2S/c1-26-12-17-23-22-16-7-6-13(10-11-24(16)17)20-18(25)8-9-19-21-14-4-2-3-5-15(14)27-19/h2-5,13H,6-12H2,1H3,(H,20,25)
InChIKeyNXIKFUSKCBGOOE-UHFFFAOYSA-N
XLogP2.49
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide with MolForge

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Related Compounds

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4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
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ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
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4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55534714
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
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CID 119478669
ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
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5-(1,3-benzothiazol-2-yl)-N-[1-(4-ethoxybenzoyl)piperidin-4-yl]pentanamide
CID 112804098
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide (CID 91922601) is 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide is COCc1nnc2n1CCC(NC(=O)CCc1nc3ccccc3s1)CC2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide?
The InChIKey is NXIKFUSKCBGOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-26-12-17-23-22-16-7-6-13(10-11-24(16)17)20-18(25)8-9-19-21-14-4-2-3-5-15(14)27-19/h2-5,13H,6-12H2,1H3,(H,20,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide has a molecular weight of 385.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide is sourced from PubChem (CID 91922601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).