N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

C33H38N2O5S — CID 3009392

IUPACN-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
SMILESCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1
InChIInChI=1S/C33H38N2O5S/c1-3-17-40-31-11-6-25(7-12-31)26-8-13-32-28(21-26)22-27(16-20-41(32,37)38)33(36)34-29-9-4-24(5-10-29)23-35(2)30-14-18-39-19-15-30/h4-13,21-22,30H,3,14-20,23H2,1-2H3,(H,34,36)
InChIKeyWNHIWAOWRVKMLI-UHFFFAOYSA-N
MW574.74 g/mol
LogP5.95
Rot. Bonds9

About N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide (PubChem CID 3009392) has the molecular formula C33H38N2O5S and a molecular weight of 574.74 g/mol. Its IUPAC name is N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
PubChem CID3009392
Molecular FormulaC33H38N2O5S
Molecular Weight574.74 g/mol
Exact Mass574.25
IUPAC NameN-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
SMILESCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1
InChIInChI=1S/C33H38N2O5S/c1-3-17-40-31-11-6-25(7-12-31)26-8-13-32-28(21-26)22-27(16-20-41(32,37)38)33(36)34-29-9-4-24(5-10-29)23-35(2)30-14-18-39-19-15-30/h4-13,21-22,30H,3,14-20,23H2,1-2H3,(H,34,36)
InChIKeyWNHIWAOWRVKMLI-UHFFFAOYSA-N
XLogP5.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
CID 3009395
7-[(4-ethoxyphenyl)methoxy]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxamide
CID 22990004
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide
CID 22989959
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide
CID 23158795
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3009409
1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 22329141
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 10233302
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 70242170
7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472525
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 87979040

Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?
The IUPAC name of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide (CID 3009392) is N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide.
What is the SMILES notation for N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?
The canonical SMILES for N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide is CCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1.
What is the InChIKey of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?
The InChIKey is WNHIWAOWRVKMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5S/c1-3-17-40-31-11-6-25(7-12-31)26-8-13-32-28(21-26)22-27(16-20-41(32,37)38)33(36)34-29-9-4-24(5-10-29)23-35(2)30-14-18-39-19-15-30/h4-13,21-22,30H,3,14-20,23H2,1-2H3,(H,34,36).
What are the key properties of N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide?
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide has a molecular weight of 574.74 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide is sourced from PubChem (CID 3009392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).