3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

C19H15N5O3S2 — CID 167187631

IUPAC3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
SMILESNC(c1ncc(S)s1)c1ncc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C19H15N5O3S2/c20-15(18-22-7-13(28)29-18)16-8-2-1-3-9-14(8)11(6-21-16)24(19(9)27)10-4-5-12(25)23-17(10)26/h1-3,6-7,10,15,28H,4-5,20H2,(H,23,25,26)
InChIKeyHWXCSZDPHUONOS-UHFFFAOYSA-N
MW425.50 g/mol
LogP1.79
Rot. Bonds3

About 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (PubChem CID 167187631) has the molecular formula C19H15N5O3S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
PubChem CID167187631
Molecular FormulaC19H15N5O3S2
Molecular Weight425.50 g/mol
Exact Mass425.06
IUPAC Name3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
SMILESNC(c1ncc(S)s1)c1ncc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C19H15N5O3S2/c20-15(18-22-7-13(28)29-18)16-8-2-1-3-9-14(8)11(6-21-16)24(19(9)27)10-4-5-12(25)23-17(10)26/h1-3,6-7,10,15,28H,4-5,20H2,(H,23,25,26)
InChIKeyHWXCSZDPHUONOS-UHFFFAOYSA-N
XLogP1.79
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[9-[hydroxy(phenyl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710760
3-[9-[fluoro(1,3-thiazol-5-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710675
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710450
3-[3-oxo-9-(2H-triazol-4-yloxy)-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710312
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
3-[3-oxo-9-[1-(triazol-1-yl)cyclopropyl]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710271
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
3-(7-iodo-3-oxo-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)piperidine-2,6-dione
CID 163258969
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100

Frequently Asked Questions

What is the IUPAC name of 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (CID 167187631) is 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is NC(c1ncc(S)s1)c1ncc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The InChIKey is HWXCSZDPHUONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S2/c20-15(18-22-7-13(28)29-18)16-8-2-1-3-9-14(8)11(6-21-16)24(19(9)27)10-4-5-12(25)23-17(10)26/h1-3,6-7,10,15,28H,4-5,20H2,(H,23,25,26).
What are the key properties of 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione has a molecular weight of 425.50 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167187631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).