4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide

C26H33ClN2O3S — CID 58080641

IUPAC4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2)CCS1
InChIInChI=1S/C26H33ClN2O3S/c1-19(2)15-29(17-21-13-22(27)25-23(14-21)31-10-6-11-32-25)26(30)24-18-28(9-12-33-24)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,24H,6,9-12,15-18H2,1-2H3
InChIKeyOGKVNHORJRXNRE-UHFFFAOYSA-N
MW489.08 g/mol
LogP5.10
Rot. Bonds7

About 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide

4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide (PubChem CID 58080641) has the molecular formula C26H33ClN2O3S and a molecular weight of 489.08 g/mol. Its IUPAC name is 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide
PubChem CID58080641
Molecular FormulaC26H33ClN2O3S
Molecular Weight489.08 g/mol
Exact Mass488.19
IUPAC Name4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2)CCS1
InChIInChI=1S/C26H33ClN2O3S/c1-19(2)15-29(17-21-13-22(27)25-23(14-21)31-10-6-11-32-25)26(30)24-18-28(9-12-33-24)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,24H,6,9-12,15-18H2,1-2H3
InChIKeyOGKVNHORJRXNRE-UHFFFAOYSA-N
XLogP5.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.08
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 58080456
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide
CID 46832403
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080656
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080481
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 58080430
1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080534
3-(benzylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 58080624
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 66726496
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726118
4-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 58080482
(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 138577838

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide?
The IUPAC name of 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide (CID 58080641) is 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide?
The canonical SMILES for 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2)CCS1.
What is the InChIKey of 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide?
The InChIKey is OGKVNHORJRXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3S/c1-19(2)15-29(17-21-13-22(27)25-23(14-21)31-10-6-11-32-25)26(30)24-18-28(9-12-33-24)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,24H,6,9-12,15-18H2,1-2H3.
What are the key properties of 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide?
4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide has a molecular weight of 489.08 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide is sourced from PubChem (CID 58080641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).