1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

C22H26N4O2S — CID 22511584

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCCN1CCCC1CNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C22H26N4O2S/c1-3-26-12-6-7-16(26)14-23-22(28)24-15-10-11-20-18(13-15)25(2)21(27)17-8-4-5-9-19(17)29-20/h4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H2,23,24,28)
InChIKeyXOFZXHRGHOFYRL-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.03
Rot. Bonds4

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (PubChem CID 22511584) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
PubChem CID22511584
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCCN1CCCC1CNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C22H26N4O2S/c1-3-26-12-6-7-16(26)14-23-22(28)24-15-10-11-20-18(13-15)25(2)21(27)17-8-4-5-9-19(17)29-20/h4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H2,23,24,28)
InChIKeyXOFZXHRGHOFYRL-UHFFFAOYSA-N
XLogP4.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 16031499
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-isopropylsulfanyl-benzamide
CID 6498925
(S)-2-(methylthio)-N-phenyl-N-(pyrrolidin-3-yl)benzamide
CID 45272720
PfG6PDH inhibitor ML304
CID 56639562
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383401
5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383412
N-(10-Methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-pyrrolidinecarboxamide
CID 3236612
4-methyl-N-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)piperazine-1-carboxamide
CID 4050101
1-(5-Methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
CID 4050278
N-(2-methoxyethyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
CID 4050620

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (CID 22511584) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is CCN1CCCC1CNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The InChIKey is XOFZXHRGHOFYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-26-12-6-7-16(26)14-23-22(28)24-15-10-11-20-18(13-15)25(2)21(27)17-8-4-5-9-19(17)29-20/h4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea has a molecular weight of 410.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is sourced from PubChem (CID 22511584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).