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

C19H21N5O2S2 — CID 55919535

IUPACN-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCc1csc(Sc2ccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)cc2)n1
InChIInChI=1S/C19H21N5O2S2/c1-13-12-27-18(20-13)28-15-8-6-14(7-9-15)21-17(25)11-24-19(26)23-10-4-2-3-5-16(23)22-24/h6-9,12H,2-5,10-11H2,1H3,(H,21,25)
InChIKeyRKUMHJUSLLCQHX-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.33
Rot. Bonds5

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

N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 55919535) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID55919535
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC NameN-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCc1csc(Sc2ccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)cc2)n1
InChIInChI=1S/C19H21N5O2S2/c1-13-12-27-18(20-13)28-15-8-6-14(7-9-15)21-17(25)11-24-19(26)23-10-4-2-3-5-16(23)22-24/h6-9,12H,2-5,10-11H2,1H3,(H,21,25)
InChIKeyRKUMHJUSLLCQHX-UHFFFAOYSA-N
XLogP3.33
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 71940519
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
N-cyclopropyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 36557514
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55561532
N-ethyl-2-[4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]-N-phenylacetamide
CID 55890771
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55582986
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 91906318
4-methyl-3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 78887484
2-chloro-N,N-diethyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 55673151
N-(2-chloro-4,6-dimethylphenyl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 71879649
4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide
CID 55678116
N-(4-methyl-1,2-oxazol-3-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 146134718

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 55919535) is N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is Cc1csc(Sc2ccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is RKUMHJUSLLCQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-13-12-27-18(20-13)28-15-8-6-14(7-9-15)21-17(25)11-24-19(26)23-10-4-2-3-5-16(23)22-24/h6-9,12H,2-5,10-11H2,1H3,(H,21,25).
What are the key properties of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 415.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 55919535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).