[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid

C23H31N3O4S — CID 155072077

IUPAC[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid
SMILESCCNC1CCCN(c2cccc(O[C@@H](CCN(C)C(=O)O)c3cccs3)c2)C(=O)C1
InChIInChI=1S/C23H31N3O4S/c1-3-24-17-7-5-12-26(22(27)15-17)18-8-4-9-19(16-18)30-20(21-10-6-14-31-21)11-13-25(2)23(28)29/h4,6,8-10,14,16-17,20,24H,3,5,7,11-13,15H2,1-2H3,(H,28,29)/t17?,20-/m0/s1
InChIKeyXYIZPBZCWYRCIG-OZBJMMHXSA-N
MW445.59 g/mol
LogP4.36
Rot. Bonds9

About [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid

[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid (PubChem CID 155072077) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid
PubChem CID155072077
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid
SMILESCCNC1CCCN(c2cccc(O[C@@H](CCN(C)C(=O)O)c3cccs3)c2)C(=O)C1
InChIInChI=1S/C23H31N3O4S/c1-3-24-17-7-5-12-26(22(27)15-17)18-8-4-9-19(16-18)30-20(21-10-6-14-31-21)11-13-25(2)23(28)29/h4,6,8-10,14,16-17,20,24H,3,5,7,11-13,15H2,1-2H3,(H,28,29)/t17?,20-/m0/s1
InChIKeyXYIZPBZCWYRCIG-OZBJMMHXSA-N
XLogP4.36
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(ethylamino)-1-[3-[(1S)-1-[3-(methylamino)thiophen-2-yl]propoxy]phenyl]azepan-2-one
CID 155072002
2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 145395991
2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 138633026
2,2-dimethylpropyl-[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 146401282
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 24613805
(2R)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoic acid
CID 103337920
1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7543865
(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine
CID 159147742
2-(dimethylamino)-9-methyl-6-[3-(4-methyl-1-thiophen-2-ylhexoxy)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;ethane
CID 145395801
1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215180
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
1-(3-butan-2-yloxyphenyl)-3-(ethylamino)pyrrolidin-2-one
CID 62329429

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid?
The IUPAC name of [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid (CID 155072077) is [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid.
What is the SMILES notation for [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid?
The canonical SMILES for [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid is CCNC1CCCN(c2cccc(O[C@@H](CCN(C)C(=O)O)c3cccs3)c2)C(=O)C1.
What is the InChIKey of [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid?
The InChIKey is XYIZPBZCWYRCIG-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-3-24-17-7-5-12-26(22(27)15-17)18-8-4-9-19(16-18)30-20(21-10-6-14-31-21)11-13-25(2)23(28)29/h4,6,8-10,14,16-17,20,24H,3,5,7,11-13,15H2,1-2H3,(H,28,29)/t17?,20-/m0/s1.
What are the key properties of [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid?
[(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid has a molecular weight of 445.59 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-[4-(ethylamino)-2-oxoazepan-1-yl]phenoxy]-3-thiophen-2-ylpropyl]-methylcarbamic acid is sourced from PubChem (CID 155072077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).