(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

C19H20N6OS — CID 95148488

IUPAC(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESO=C1C[C@@H](c2ccc(-n3cncn3)cc2)c2sc(N3CCCC3)nc2CN1
InChIInChI=1S/C19H20N6OS/c26-17-9-15(13-3-5-14(6-4-13)25-12-20-11-22-25)18-16(10-21-17)23-19(27-18)24-7-1-2-8-24/h3-6,11-12,15H,1-2,7-10H2,(H,21,26)/t15-/m0/s1
InChIKeyJIHBJZQUQWTNEP-HNNXBMFYSA-N
MW380.48 g/mol
LogP2.48
Rot. Bonds3

About (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 95148488) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID95148488
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESO=C1C[C@@H](c2ccc(-n3cncn3)cc2)c2sc(N3CCCC3)nc2CN1
InChIInChI=1S/C19H20N6OS/c26-17-9-15(13-3-5-14(6-4-13)25-12-20-11-22-25)18-16(10-21-17)23-19(27-18)24-7-1-2-8-24/h3-6,11-12,15H,1-2,7-10H2,(H,21,26)/t15-/m0/s1
InChIKeyJIHBJZQUQWTNEP-HNNXBMFYSA-N
XLogP2.48
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one with MolForge

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Related Compounds

8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50967171
(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95129561
(8S)-8-(2-ethyl-1,2,4-triazol-3-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95135454
(8R)-8-(2-ethylsulfanylpyrimidin-5-yl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95127235
methyl 3-[(8R)-2-morpholin-4-yl-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoate
CID 95128892
4-methyl-13-(4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50975009
(7R)-7-(4-methylsulfanylphenyl)-2-morpholin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717464
2-amino-8-[4-(2-imidazol-1-ylethoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50975456
(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713773
1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
(8S)-2-amino-8-(2-methyl-4-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125982
(7R)-7-(3-hydroxyphenyl)-2-piperidin-1-yl-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51717907

Frequently Asked Questions

What is the IUPAC name of (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 95148488) is (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is O=C1C[C@@H](c2ccc(-n3cncn3)cc2)c2sc(N3CCCC3)nc2CN1.
What is the InChIKey of (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is JIHBJZQUQWTNEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N6OS/c26-17-9-15(13-3-5-14(6-4-13)25-12-20-11-22-25)18-16(10-21-17)23-19(27-18)24-7-1-2-8-24/h3-6,11-12,15H,1-2,7-10H2,(H,21,26)/t15-/m0/s1.
What are the key properties of (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
(8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 380.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-pyrrolidin-1-yl-8-[4-(1,2,4-triazol-1-yl)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 95148488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).