N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide

C24H34N4O2S — CID 68701356

IUPACN-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCCNC(=O)N1CCc2nc(-c3ccc(OCCCN4CCCC4C)cc3)sc2CC1
InChIInChI=1S/C24H34N4O2S/c1-3-25-24(29)28-15-11-21-22(12-16-28)31-23(26-21)19-7-9-20(10-8-19)30-17-5-14-27-13-4-6-18(27)2/h7-10,18H,3-6,11-17H2,1-2H3,(H,25,29)
InChIKeyFMSRGQIJLOYFBC-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.19
Rot. Bonds7

About N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide

N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide (PubChem CID 68701356) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide
PubChem CID68701356
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC NameN-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCCNC(=O)N1CCc2nc(-c3ccc(OCCCN4CCCC4C)cc3)sc2CC1
InChIInChI=1S/C24H34N4O2S/c1-3-25-24(29)28-15-11-21-22(12-16-28)31-23(26-21)19-7-9-20(10-8-19)30-17-5-14-27-13-4-6-18(27)2/h7-10,18H,3-6,11-17H2,1-2H3,(H,25,29)
InChIKeyFMSRGQIJLOYFBC-UHFFFAOYSA-N
XLogP4.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid
CID 68700986
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
CID 24803926
[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl]-morpholin-4-ylmethanone
CID 59143744
(4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone
CID 68501078
4-[[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-4-yl]sulfonyl]morpholine
CID 24803096
1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 68503480
tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68698246
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide
CID 71561651
2-(4-ethoxyphenyl)-4-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 55723032
5-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 56663350
methyl (2S)-1-[3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 142744476

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide?
The IUPAC name of N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide (CID 68701356) is N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide.
What is the SMILES notation for N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide?
The canonical SMILES for N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide is CCNC(=O)N1CCc2nc(-c3ccc(OCCCN4CCCC4C)cc3)sc2CC1.
What is the InChIKey of N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide?
The InChIKey is FMSRGQIJLOYFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-3-25-24(29)28-15-11-21-22(12-16-28)31-23(26-21)19-7-9-20(10-8-19)30-17-5-14-27-13-4-6-18(27)2/h7-10,18H,3-6,11-17H2,1-2H3,(H,25,29).
What are the key properties of N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide?
N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide has a molecular weight of 442.63 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide is sourced from PubChem (CID 68701356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).