pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone

C18H20N4O2S — CID 97442557

IUPACpyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
SMILESO=C(c1cccnc1)N1CCc2nc(C(=O)N3CCCC3)sc2CC1
InChIInChI=1S/C18H20N4O2S/c23-17(13-4-3-7-19-12-13)22-10-5-14-15(6-11-22)25-16(20-14)18(24)21-8-1-2-9-21/h3-4,7,12H,1-2,5-6,8-11H2
InChIKeyDUQKPDFOPWJXCR-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.02
Rot. Bonds2

About pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone

pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone (PubChem CID 97442557) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
PubChem CID97442557
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Namepyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
SMILESO=C(c1cccnc1)N1CCc2nc(C(=O)N3CCCC3)sc2CC1
InChIInChI=1S/C18H20N4O2S/c23-17(13-4-3-7-19-12-13)22-10-5-14-15(6-11-22)25-16(20-14)18(24)21-8-1-2-9-21/h3-4,7,12H,1-2,5-6,8-11H2
InChIKeyDUQKPDFOPWJXCR-UHFFFAOYSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-3-yl-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 110289978
6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862386
N-[5-(pyridine-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525644
[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
CID 97442532
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 122334551
N-[5-(pyridine-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90527032
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone?
The IUPAC name of pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone (CID 97442557) is pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone?
The canonical SMILES for pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone is O=C(c1cccnc1)N1CCc2nc(C(=O)N3CCCC3)sc2CC1.
What is the InChIKey of pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone?
The InChIKey is DUQKPDFOPWJXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c23-17(13-4-3-7-19-12-13)22-10-5-14-15(6-11-22)25-16(20-14)18(24)21-8-1-2-9-21/h3-4,7,12H,1-2,5-6,8-11H2.
What are the key properties of pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone?
pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone has a molecular weight of 356.45 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone is sourced from PubChem (CID 97442557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).