(3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H14N4OS2 — CID 29132731

IUPAC(3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1Sc1nnc(-c2cccnc2)s1
InChIInChI=1S/C17H14N4OS2/c22-15-14(8-7-11-4-1-2-6-13(11)19-15)23-17-21-20-16(24-17)12-5-3-9-18-10-12/h1-6,9-10,14H,7-8H2,(H,19,22)/t14-/m0/s1
InChIKeyCGHDYJWHTCSVFW-AWEZNQCLSA-N
MW354.46 g/mol
LogP3.65
Rot. Bonds3

About (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 29132731) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID29132731
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name(3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1Sc1nnc(-c2cccnc2)s1
InChIInChI=1S/C17H14N4OS2/c22-15-14(8-7-11-4-1-2-6-13(11)19-15)23-17-21-20-16(24-17)12-5-3-9-18-10-12/h1-6,9-10,14H,7-8H2,(H,19,22)/t14-/m0/s1
InChIKeyCGHDYJWHTCSVFW-AWEZNQCLSA-N
XLogP3.65
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(3R)-3-pyridin-3-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404885
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42653107
(3R)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137109
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42652646
3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066913
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42651827
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100702462

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 29132731) is (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@@H]1Sc1nnc(-c2cccnc2)s1.
What is the InChIKey of (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is CGHDYJWHTCSVFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N4OS2/c22-15-14(8-7-11-4-1-2-6-13(11)19-15)23-17-21-20-16(24-17)12-5-3-9-18-10-12/h1-6,9-10,14H,7-8H2,(H,19,22)/t14-/m0/s1.
What are the key properties of (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 354.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 29132731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).