2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide

C20H21N3O2S3 — CID 45167074

IUPAC2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)cs1
InChIInChI=1S/C20H21N3O2S3/c1-26-20-22-16(13-28-20)19(24)21-7-8-23-10-14-4-2-3-5-17(14)25-18(11-23)15-6-9-27-12-15/h2-6,9,12-13,18H,7-8,10-11H2,1H3,(H,21,24)
InChIKeySQTJDOPXISTMST-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.29
Rot. Bonds6

About 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide

2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 45167074) has the molecular formula C20H21N3O2S3 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID45167074
Molecular FormulaC20H21N3O2S3
Molecular Weight431.61 g/mol
Exact Mass431.08
IUPAC Name2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)cs1
InChIInChI=1S/C20H21N3O2S3/c1-26-20-22-16(13-28-20)19(24)21-7-8-23-10-14-4-2-3-5-17(14)25-18(11-23)15-6-9-27-12-15/h2-6,9,12-13,18H,7-8,10-11H2,1H3,(H,21,24)
InChIKeySQTJDOPXISTMST-UHFFFAOYSA-N
XLogP4.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 45167074) is 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)cs1.
What is the InChIKey of 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SQTJDOPXISTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S3/c1-26-20-22-16(13-28-20)19(24)21-7-8-23-10-14-4-2-3-5-17(14)25-18(11-23)15-6-9-27-12-15/h2-6,9,12-13,18H,7-8,10-11H2,1H3,(H,21,24).
What are the key properties of 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45167074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).