2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine

C19H18N2OS — CID 82240169

IUPAC2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
SMILESNCCc1nc2c(s1)CCOc1ccc(-c3ccccc3)cc1-2
InChIInChI=1S/C19H18N2OS/c20-10-8-18-21-19-15-12-14(13-4-2-1-3-5-13)6-7-16(15)22-11-9-17(19)23-18/h1-7,12H,8-11,20H2
InChIKeyPYHLDQDPWRVLAD-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.91
Rot. Bonds3

About 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine

2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine (PubChem CID 82240169) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine.

Molecular Properties

Compound Name2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
PubChem CID82240169
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
SMILESNCCc1nc2c(s1)CCOc1ccc(-c3ccccc3)cc1-2
InChIInChI=1S/C19H18N2OS/c20-10-8-18-21-19-15-12-14(13-4-2-1-3-5-13)6-7-16(15)22-11-9-17(19)23-18/h1-7,12H,8-11,20H2
InChIKeyPYHLDQDPWRVLAD-UHFFFAOYSA-N
XLogP3.91
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82246653
2-(7-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82248373
2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile
CID 82249737
2-[5-(2-fluorophenyl)-4-phenyl-1,3-thiazol-2-yl]ethanamine
CID 82106517
2-(6-phenyl-1H-benzimidazol-2-yl)ethanamine
CID 155970920
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 82302700
3-(4,5-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115466700
2-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 140539966
[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methanamine
CID 54910506
2-(7-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)ethanamine
CID 79375047
N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide
CID 10639189
2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole
CID 139763464

Frequently Asked Questions

What is the IUPAC name of 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine?
The IUPAC name of 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine (CID 82240169) is 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine.
What is the SMILES notation for 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine?
The canonical SMILES for 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine is NCCc1nc2c(s1)CCOc1ccc(-c3ccccc3)cc1-2.
What is the InChIKey of 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine?
The InChIKey is PYHLDQDPWRVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c20-10-8-18-21-19-15-12-14(13-4-2-1-3-5-13)6-7-16(15)22-11-9-17(19)23-18/h1-7,12H,8-11,20H2.
What are the key properties of 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine?
2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine has a molecular weight of 322.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine is sourced from PubChem (CID 82240169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).