N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C17H21N3O2S2 — CID 72868502

IUPACN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2CCOc3ccccc3C2)s1
InChIInChI=1S/C17H21N3O2S2/c1-12-19-20-17(24-12)23-10-4-8-18-16(21)14-7-9-22-15-6-3-2-5-13(15)11-14/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,21)
InChIKeyWMDZBEBOONZHRE-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.09
Rot. Bonds6

About N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72868502) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID72868502
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2CCOc3ccccc3C2)s1
InChIInChI=1S/C17H21N3O2S2/c1-12-19-20-17(24-12)23-10-4-8-18-16(21)14-7-9-22-15-6-3-2-5-13(15)11-14/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,21)
InChIKeyWMDZBEBOONZHRE-UHFFFAOYSA-N
XLogP3.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 77097356
N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72865183
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72867642
6-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 70734368
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97270559
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 97268778
(3R)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97207934
(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97275205

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72868502) is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is Cc1nnc(SCCCNC(=O)C2CCOc3ccccc3C2)s1.
What is the InChIKey of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is WMDZBEBOONZHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-12-19-20-17(24-12)23-10-4-8-18-16(21)14-7-9-22-15-6-3-2-5-13(15)11-14/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,21).
What are the key properties of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 363.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72868502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).