(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

C29H37N5O3S2 — CID 87273766

IUPAC(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
SMILESCc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCC(=S)[C@H]1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C29H37N5O3S2/c1-20-18-21(27(35)33-13-4-3-6-25-23(33)10-17-39-25)7-8-22(20)19-30-29(37)34-14-9-24(38)26(34)28(36)32-12-5-11-31(2)15-16-32/h7-8,10,17-18,26H,3-6,9,11-16,19H2,1-2H3,(H,30,37)/t26-/m0/s1
InChIKeyRGMHEJQBUYXHKQ-SANMLTNESA-N
MW567.78 g/mol
LogP3.86
Rot. Bonds4

About (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

(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 (PubChem CID 87273766) has the molecular formula C29H37N5O3S2 and a molecular weight of 567.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87273766
Molecular FormulaC29H37N5O3S2
Molecular Weight567.78 g/mol
Exact Mass567.23
IUPAC Name(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
SMILESCc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCC(=S)[C@H]1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C29H37N5O3S2/c1-20-18-21(27(35)33-13-4-3-6-25-23(33)10-17-39-25)7-8-22(20)19-30-29(37)34-14-9-24(38)26(34)28(36)32-12-5-11-31(2)15-16-32/h7-8,10,17-18,26H,3-6,9,11-16,19H2,1-2H3,(H,30,37)/t26-/m0/s1
InChIKeyRGMHEJQBUYXHKQ-SANMLTNESA-N
XLogP3.86
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 69210112
ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 142213337
[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
phenyl(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
CID 140983481
N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]formamide
CID 87457269
4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 11584727
N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750478
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
(2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 25178961
4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 11613786
2-(9H-fluoren-9-yl)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]acetamide
CID 139709980
N-[[4-[[2-[(1,4-dimethylpyrazol-5-yl)amino]phenyl]-methylcarbamoyl]-2-methylphenyl]methyl]-4-methyl-1,4-diazocane-1-carboxamide
CID 142213360

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCC(=S)[C@H]1C(=O)N1CCCN(C)CC1.
What is the InChIKey of (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?
The InChIKey is RGMHEJQBUYXHKQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N5O3S2/c1-20-18-21(27(35)33-13-4-3-6-25-23(33)10-17-39-25)7-8-22(20)19-30-29(37)34-14-9-24(38)26(34)28(36)32-12-5-11-31(2)15-16-32/h7-8,10,17-18,26H,3-6,9,11-16,19H2,1-2H3,(H,30,37)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.78 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87273766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).