2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol

C16H19N3OS — CID 19985725

IUPAC2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol
SMILESNc1nc2c(s1)CCN(C/C=C/c1ccccc1O)CC2
InChIInChI=1S/C16H19N3OS/c17-16-18-13-7-10-19(11-8-15(13)21-16)9-3-5-12-4-1-2-6-14(12)20/h1-6,20H,7-11H2,(H2,17,18)/b5-3+
InChIKeyJNDCEECLFNLOCU-HWKANZROSA-N
MW301.41 g/mol
LogP2.54
Rot. Bonds3

About 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol

2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol (PubChem CID 19985725) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol.

Molecular Properties

Compound Name2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol
PubChem CID19985725
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol
SMILESNc1nc2c(s1)CCN(C/C=C/c1ccccc1O)CC2
InChIInChI=1S/C16H19N3OS/c17-16-18-13-7-10-19(11-8-15(13)21-16)9-3-5-12-4-1-2-6-14(12)20/h1-6,20H,7-11H2,(H2,17,18)/b5-3+
InChIKeyJNDCEECLFNLOCU-HWKANZROSA-N
XLogP2.54
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol
CID 19985756
2-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzamide
CID 54322239
6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 54328632
6-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 19985868
3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzoic acid
CID 19985732
6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 173249999
6-[(E)-3-(2-methyl-5-phenylmethoxyphenyl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 19985883
3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol
CID 19985917
6-[3-(3-methoxy-2-pyridinyl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 54308739
2-(3-piperidin-1-ylprop-1-enyl)phenol
CID 150024311
6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 19985735
2-[(E)-3-piperazin-1-ylprop-1-enyl]phenol
CID 14070346

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol?
The IUPAC name of 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol (CID 19985725) is 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol.
What is the SMILES notation for 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol?
The canonical SMILES for 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol is Nc1nc2c(s1)CCN(C/C=C/c1ccccc1O)CC2.
What is the InChIKey of 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol?
The InChIKey is JNDCEECLFNLOCU-HWKANZROSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-16-18-13-7-10-19(11-8-15(13)21-16)9-3-5-12-4-1-2-6-14(12)20/h1-6,20H,7-11H2,(H2,17,18)/b5-3+.
What are the key properties of 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol?
2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol has a molecular weight of 301.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol is sourced from PubChem (CID 19985725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).