4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline

C14H17N3S — CID 68531662

IUPAC4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline
SMILESNc1ccc(CN2CCc3ncsc3CC2)cc1
InChIInChI=1S/C14H17N3S/c15-12-3-1-11(2-4-12)9-17-7-5-13-14(6-8-17)18-10-16-13/h1-4,10H,5-9,15H2
InChIKeyRXCPWBWDGCMNMP-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.33
Rot. Bonds2

About 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline

4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline (PubChem CID 68531662) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline.

Molecular Properties

Compound Name4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline
PubChem CID68531662
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline
SMILESNc1ccc(CN2CCc3ncsc3CC2)cc1
InChIInChI=1S/C14H17N3S/c15-12-3-1-11(2-4-12)9-17-7-5-13-14(6-8-17)18-10-16-13/h1-4,10H,5-9,15H2
InChIKeyRXCPWBWDGCMNMP-UHFFFAOYSA-N
XLogP2.33
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4H-Cycloheptathiazolium, 2-(p-(dimethylamino)phenyl)-5,6,7,8-tetrahydro-3-methyl-, iodide
CID 30516
Piperazine, 1-(2-methylphenyl)-4-(2-(4-methyl-5-thiazolyl)ethyl)-, monohydrochloride
CID 3021498
4-(1,3-Thiazol-5-yl)aniline
CID 11298271
4-(1,3-Thiazol-4-Yl)Aniline
CID 21793169
N-[(1S)-1,2-dimethylpropyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
CID 46987446
N-(1,3-dimethylbutyl)-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
CID 46987466
2-[(E)-1-[2-[4-(azepan-1-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155532265
1-(4-Methyl-5-thiazolyl)-1-phenylmethylamine
CID 9881256
3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
CID 44521877
3-Benzyl-4,5-dimethyl-1,3-thiazol-3-ium
CID 4160623
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine
CID 71859812
3-fluoro-4-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 75450170

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline?
The IUPAC name of 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline (CID 68531662) is 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline.
What is the SMILES notation for 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline?
The canonical SMILES for 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline is Nc1ccc(CN2CCc3ncsc3CC2)cc1.
What is the InChIKey of 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline?
The InChIKey is RXCPWBWDGCMNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c15-12-3-1-11(2-4-12)9-17-7-5-13-14(6-8-17)18-10-16-13/h1-4,10H,5-9,15H2.
What are the key properties of 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline?
4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline has a molecular weight of 259.38 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ylmethyl)aniline is sourced from PubChem (CID 68531662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).