ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate

C28H39N3O3S — CID 142213337

IUPACethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESCC.Cc1cc(C(=O)N2CCCCc3sccc32)ccc1COC(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C26H33N3O3S.C2H6/c1-19-16-21(25(30)29-10-3-2-4-24-23(29)9-15-33-24)7-8-22(19)18-32-26(31)28-13-11-27(12-14-28)17-20-5-6-20;1-2/h7-9,15-16,20H,2-6,10-14,17-18H2,1H3;1-2H3
InChIKeyJMWJTCIVSRHZIS-UHFFFAOYSA-N
MW497.71 g/mol
LogP5.73
Rot. Bonds5

About ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate

ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate (PubChem CID 142213337) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
PubChem CID142213337
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Nameethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESCC.Cc1cc(C(=O)N2CCCCc3sccc32)ccc1COC(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C26H33N3O3S.C2H6/c1-19-16-21(25(30)29-10-3-2-4-24-23(29)9-15-33-24)7-8-22(19)18-32-26(31)28-13-11-27(12-14-28)17-20-5-6-20;1-2/h7-9,15-16,20H,2-6,10-14,17-18H2,1H3;1-2H3
InChIKeyJMWJTCIVSRHZIS-UHFFFAOYSA-N
XLogP5.73
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate
CID 66586630
(2R)-2-(4-methyl-1,4-diazepane-1-carbonyl)-N-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]-3-sulfanylidenepyrrolidine-1-carboxamide
CID 87273766
2-(9H-fluoren-9-yl)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]acetamide
CID 139709980
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
CID 171485104
(2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 91559265
N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-methylbenzamide
CID 139750490
benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
CID 129292915
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-methylbenzenecarboximidamide
CID 114483448
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 55890801

Frequently Asked Questions

What is the IUPAC name of ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The IUPAC name of ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate (CID 142213337) is ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The canonical SMILES for ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate is CC.Cc1cc(C(=O)N2CCCCc3sccc32)ccc1COC(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The InChIKey is JMWJTCIVSRHZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S.C2H6/c1-19-16-21(25(30)29-10-3-2-4-24-23(29)9-15-33-24)7-8-22(19)18-32-26(31)28-13-11-27(12-14-28)17-20-5-6-20;1-2/h7-9,15-16,20H,2-6,10-14,17-18H2,1H3;1-2H3.
What are the key properties of ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate?
ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate has a molecular weight of 497.71 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 142213337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).