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

C17H21N3O2S — CID 19985917

IUPAC3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol
SMILESCOc1cc(O)cc(/C=C/CN2CCc3nc(N)sc3CC2)c1
InChIInChI=1S/C17H21N3O2S/c1-22-14-10-12(9-13(21)11-14)3-2-6-20-7-4-15-16(5-8-20)23-17(18)19-15/h2-3,9-11,21H,4-8H2,1H3,(H2,18,19)/b3-2+
InChIKeyBPSMSFSJVJNFQR-NSCUHMNNSA-N
MW331.44 g/mol
LogP2.55
Rot. Bonds4

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

3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol (PubChem CID 19985917) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol.

Molecular Properties

Compound Name3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol
PubChem CID19985917
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol
SMILESCOc1cc(O)cc(/C=C/CN2CCc3nc(N)sc3CC2)c1
InChIInChI=1S/C17H21N3O2S/c1-22-14-10-12(9-13(21)11-14)3-2-6-20-7-4-15-16(5-8-20)23-17(18)19-15/h2-3,9-11,21H,4-8H2,1H3,(H2,18,19)/b3-2+
InChIKeyBPSMSFSJVJNFQR-NSCUHMNNSA-N
XLogP2.55
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol?
The IUPAC name of 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) is 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol.
What is the SMILES notation for 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol?
The canonical SMILES for 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol is COc1cc(O)cc(/C=C/CN2CCc3nc(N)sc3CC2)c1.
What is the InChIKey of 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol?
The InChIKey is BPSMSFSJVJNFQR-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-22-14-10-12(9-13(21)11-14)3-2-6-20-7-4-15-16(5-8-20)23-17(18)19-15/h2-3,9-11,21H,4-8H2,1H3,(H2,18,19)/b3-2+.
What are the key properties of 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol?
3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol has a molecular weight of 331.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol is sourced from PubChem (CID 19985917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).