4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide

C14H21N3O2S — CID 24959997

IUPAC4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(c2ccc3c(n2)CCNCC3)CC1
InChIInChI=1S/C14H21N3O2S/c18-20(19)10-1-8-17(9-11-20)14-3-2-12-4-6-15-7-5-13(12)16-14/h2-3,15H,1,4-11H2
InChIKeyPQEFTSCHAYKVBY-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.39
Rot. Bonds1

About 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide

4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide (PubChem CID 24959997) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide
PubChem CID24959997
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(c2ccc3c(n2)CCNCC3)CC1
InChIInChI=1S/C14H21N3O2S/c18-20(19)10-1-8-17(9-11-20)14-3-2-12-4-6-15-7-5-13(12)16-14/h2-3,15H,1,4-11H2
InChIKeyPQEFTSCHAYKVBY-UHFFFAOYSA-N
XLogP0.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

[3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine
CID 114083738
3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
CID 114083342
6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridine-2,3-diamine
CID 79827353
2-(azetidin-1-yl)-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 118974412
4-(1,1-dioxo-1,4-thiazepan-4-yl)-6-methylpyrimidin-2-amine
CID 103739613
4-(6-methyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide
CID 90274730
9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
CID 24958910
2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 105473150
(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride
CID 68952147
2-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 113390959
[3-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]methanamine
CID 55054497
3,3-dimethyl-1-(2-piperazin-1-yl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)butan-1-one
CID 170947731

Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide (CID 24959997) is 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCN(c2ccc3c(n2)CCNCC3)CC1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is PQEFTSCHAYKVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-20(19)10-1-8-17(9-11-20)14-3-2-12-4-6-15-7-5-13(12)16-14/h2-3,15H,1,4-11H2.
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide?
4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 295.41 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 24959997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).