N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide

C26H44FN7O3S — CID 155151067

IUPACN-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN2[C@@H](CCS2(=O)=O)C1)C1CC2(CCCCC2)CCC(F)=C=N1
InChIInChI=1S/C26H44FN7O3S/c27-18-4-9-26(7-2-1-3-8-26)14-20(31-15-18)23(24(28)29)25(35)32-21-16-30-10-5-22(21)33-11-12-34-19(17-33)6-13-38(34,36)37/h19-24,30H,1-14,16-17,28-29H2,(H,32,35)/t19-,20?,21?,22?,23?/m0/s1
InChIKeyZZLSQDNGGMAHSY-PTLIKGBSSA-N
MW553.75 g/mol
LogP0.44
Rot. Bonds5

About N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide

N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide (PubChem CID 155151067) has the molecular formula C26H44FN7O3S and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide
PubChem CID155151067
Molecular FormulaC26H44FN7O3S
Molecular Weight553.75 g/mol
Exact Mass553.32
IUPAC NameN-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN2[C@@H](CCS2(=O)=O)C1)C1CC2(CCCCC2)CCC(F)=C=N1
InChIInChI=1S/C26H44FN7O3S/c27-18-4-9-26(7-2-1-3-8-26)14-20(31-15-18)23(24(28)29)25(35)32-21-16-30-10-5-22(21)33-11-12-34-19(17-33)6-13-38(34,36)37/h19-24,30H,1-14,16-17,28-29H2,(H,32,35)/t19-,20?,21?,22?,23?/m0/s1
InChIKeyZZLSQDNGGMAHSY-PTLIKGBSSA-N
XLogP0.44
TPSA146.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide?
The IUPAC name of N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide (CID 155151067) is N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide.
What is the SMILES notation for N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide?
The canonical SMILES for N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN2[C@@H](CCS2(=O)=O)C1)C1CC2(CCCCC2)CCC(F)=C=N1.
What is the InChIKey of N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide?
The InChIKey is ZZLSQDNGGMAHSY-PTLIKGBSSA-N. The full InChI is InChI=1S/C26H44FN7O3S/c27-18-4-9-26(7-2-1-3-8-26)14-20(31-15-18)23(24(28)29)25(35)32-21-16-30-10-5-22(21)33-11-12-34-19(17-33)6-13-38(34,36)37/h19-24,30H,1-14,16-17,28-29H2,(H,32,35)/t19-,20?,21?,22?,23?/m0/s1.
What are the key properties of N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide?
N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide has a molecular weight of 553.75 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aS)-1,1-dioxo-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl]piperidin-3-yl]-3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]trideca-9,10-dien-8-yl)propanamide is sourced from PubChem (CID 155151067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).