(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine

C17H19N3O2S — CID 97230770

IUPAC(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
SMILESC[C@@H](NCc1cn2ccsc2n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19N3O2S/c1-12(18-10-14-11-20-5-8-23-17(20)19-14)13-3-4-15-16(9-13)22-7-2-6-21-15/h3-5,8-9,11-12,18H,2,6-7,10H2,1H3/t12-/m1/s1
InChIKeyCDNKJLARLQEVQV-GFCCVEGCSA-N
MW329.43 g/mol
LogP3.41
Rot. Bonds4

About (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine

(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine (PubChem CID 97230770) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
PubChem CID97230770
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
SMILESC[C@@H](NCc1cn2ccsc2n1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19N3O2S/c1-12(18-10-14-11-20-5-8-23-17(20)19-14)13-3-4-15-16(9-13)22-7-2-6-21-15/h3-5,8-9,11-12,18H,2,6-7,10H2,1H3/t12-/m1/s1
InChIKeyCDNKJLARLQEVQV-GFCCVEGCSA-N
XLogP3.41
TPSA47.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutan-2-amine
CID 81334513
1-(2,4-dichlorophenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 78918734
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pentan-3-amine
CID 78925544
2-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 115331568
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51471583
1-cyclopropyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propan-2-amine
CID 81333671
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103778943

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine?
The IUPAC name of (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine (CID 97230770) is (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine.
What is the SMILES notation for (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine?
The canonical SMILES for (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine is C[C@@H](NCc1cn2ccsc2n1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine?
The InChIKey is CDNKJLARLQEVQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12(18-10-14-11-20-5-8-23-17(20)19-14)13-3-4-15-16(9-13)22-7-2-6-21-15/h3-5,8-9,11-12,18H,2,6-7,10H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine?
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine has a molecular weight of 329.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine is sourced from PubChem (CID 97230770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).