(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

C23H23N5O2S — CID 158866681

IUPAC(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
SMILESC=S1(=O)CCCN(C(=O)c2cccc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIInChI=1S/C23H23N5O2S/c1-31(30)13-4-11-28(12-14-31)23(29)19-6-2-5-16-15-17(8-9-18(16)19)25-22-21-20(26-27-22)7-3-10-24-21/h2-3,5-10,15H,1,4,11-14H2,(H2,25,26,27)
InChIKeyFAKHZEUXNYMJRQ-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.42
Rot. Bonds3

About (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone

(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (PubChem CID 158866681) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
PubChem CID158866681
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
SMILESC=S1(=O)CCCN(C(=O)c2cccc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIInChI=1S/C23H23N5O2S/c1-31(30)13-4-11-28(12-14-31)23(29)19-6-2-5-16-15-17(8-9-18(16)19)25-22-21-20(26-27-22)7-3-10-24-21/h2-3,5-10,15H,1,4,11-14H2,(H2,25,26,27)
InChIKeyFAKHZEUXNYMJRQ-UHFFFAOYSA-N
XLogP3.42
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1-dioxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone
CID 134191641
1-[1-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]ethenyl]piperidine-4-carboxamide
CID 134191481
N-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134191484
azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
CID 161157124
piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
CID 134190016
1-piperidin-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
CID 134191681
N-(5-pyrazol-1-ylnaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134191526
N-[1-methyl-3-(1-methylidene-1-oxothian-4-yl)oxyindazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 161453959
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]ethanone
CID 134190247
2-(cyclobutylmethyl)-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-one
CID 162655927
1-(3,3-difluoropiperidin-1-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
CID 147234598
(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol
CID 134297313

Frequently Asked Questions

What is the IUPAC name of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The IUPAC name of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone (CID 158866681) is (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone.
What is the SMILES notation for (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The canonical SMILES for (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is C=S1(=O)CCCN(C(=O)c2cccc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1.
What is the InChIKey of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
The InChIKey is FAKHZEUXNYMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-31(30)13-4-11-28(12-14-31)23(29)19-6-2-5-16-15-17(8-9-18(16)19)25-22-21-20(26-27-22)7-3-10-24-21/h2-3,5-10,15H,1,4,11-14H2,(H2,25,26,27).
What are the key properties of (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone?
(1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone has a molecular weight of 433.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylidene-1-oxo-1,4-thiazepan-4-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)naphthalen-1-yl]methanone is sourced from PubChem (CID 158866681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).