6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C18H21ClN2O3S — CID 46437367

IUPAC6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccsc1
InChIInChI=1S/C18H21ClN2O3S/c1-21(2)15(12-4-7-25-11-12)10-20-18(22)13-8-14(19)17-16(9-13)23-5-3-6-24-17/h4,7-9,11,15H,3,5-6,10H2,1-2H3,(H,20,22)
InChIKeyFJNYTQSEVVJMAZ-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.60
Rot. Bonds5

About 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 46437367) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID46437367
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccsc1
InChIInChI=1S/C18H21ClN2O3S/c1-21(2)15(12-4-7-25-11-12)10-20-18(22)13-8-14(19)17-16(9-13)23-5-3-6-24-17/h4,7-9,11,15H,3,5-6,10H2,1-2H3,(H,20,22)
InChIKeyFJNYTQSEVVJMAZ-UHFFFAOYSA-N
XLogP3.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55406860
6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46522593
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 32635881
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-dimethylbenzamide
CID 42548990
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55660315
7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46422139
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 32631322
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 46437367) is 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1ccsc1.
What is the InChIKey of 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is FJNYTQSEVVJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-21(2)15(12-4-7-25-11-12)10-20-18(22)13-8-14(19)17-16(9-13)23-5-3-6-24-17/h4,7-9,11,15H,3,5-6,10H2,1-2H3,(H,20,22).
What are the key properties of 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 380.90 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 46437367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).