N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide

C18H27N5O2S — CID 9419278

IUPACN-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(C)CCNC(=O)C[C@@H]1SC(Cc2nnc3n2CCCCC3)=NC1=O
InChIInChI=1S/C18H27N5O2S/c1-12(2)7-8-19-16(24)10-13-18(25)20-17(26-13)11-15-22-21-14-6-4-3-5-9-23(14)15/h12-13H,3-11H2,1-2H3,(H,19,24)/t13-/m0/s1
InChIKeyLXLWGNORIFMUAA-ZDUSSCGKSA-N
MW377.51 g/mol
LogP2.14
Rot. Bonds7

About N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide

N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 9419278) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide
PubChem CID9419278
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC NameN-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(C)CCNC(=O)C[C@@H]1SC(Cc2nnc3n2CCCCC3)=NC1=O
InChIInChI=1S/C18H27N5O2S/c1-12(2)7-8-19-16(24)10-13-18(25)20-17(26-13)11-15-22-21-14-6-4-3-5-9-23(14)15/h12-13H,3-11H2,1-2H3,(H,19,24)/t13-/m0/s1
InChIKeyLXLWGNORIFMUAA-ZDUSSCGKSA-N
XLogP2.14
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide with MolForge

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Related Compounds

N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
2-[(5R)-2-[2-(benzylamino)-2-oxoethyl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methylbutyl)acetamide
CID 9419881
2-pyrrolidin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 119839638
2-methyl-1-(3-methylbutyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110978148
2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
CID 119872065
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)acetamide
CID 107077197
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 47137277
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 56896917
2-[(2-methylpropan-2-yl)oxy]-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 86800569
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979226
N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81057329

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide (CID 9419278) is N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide is CC(C)CCNC(=O)C[C@@H]1SC(Cc2nnc3n2CCCCC3)=NC1=O.
What is the InChIKey of N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is LXLWGNORIFMUAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-12(2)7-8-19-16(24)10-13-18(25)20-17(26-13)11-15-22-21-14-6-4-3-5-9-23(14)15/h12-13H,3-11H2,1-2H3,(H,19,24)/t13-/m0/s1.
What are the key properties of N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide?
N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 377.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[(5S)-4-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 9419278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).