[(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium

C25H32FN8S+ — CID 144667086

IUPAC[(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]CCCN1CC[C@H](F)C1)c1cnc2ccc(Nc3nnc(C4CCCC4)s3)nc2c1
InChIInChI=1S/C25H31FN8S/c26-20-8-11-34(16-20)10-3-9-28-14-19(13-27)18-12-22-21(29-15-18)6-7-23(30-22)31-25-33-32-24(35-25)17-4-1-2-5-17/h6-7,12-15,17,20,27-28H,1-5,8-11,16H2,(H,30,31,33)/p+1/b19-14+,27-13+/t20-/m0/s1
InChIKeyLEIXXHHUAGOQEM-RFDDIEMNSA-O
MW495.65 g/mol
LogP3.87
Rot. Bonds10

About [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium

[(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium (PubChem CID 144667086) has the molecular formula C25H32FN8S+ and a molecular weight of 495.65 g/mol. Its IUPAC name is [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium.

Molecular Properties

Compound Name[(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium
PubChem CID144667086
Molecular FormulaC25H32FN8S+
Molecular Weight495.65 g/mol
Exact Mass495.24
IUPAC Name[(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]CCCN1CC[C@H](F)C1)c1cnc2ccc(Nc3nnc(C4CCCC4)s3)nc2c1
InChIInChI=1S/C25H31FN8S/c26-20-8-11-34(16-20)10-3-9-28-14-19(13-27)18-12-22-21(29-15-18)6-7-23(30-22)31-25-33-32-24(35-25)17-4-1-2-5-17/h6-7,12-15,17,20,27-28H,1-5,8-11,16H2,(H,30,31,33)/p+1/b19-14+,27-13+/t20-/m0/s1
InChIKeyLEIXXHHUAGOQEM-RFDDIEMNSA-O
XLogP3.87
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium?
The IUPAC name of [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium (CID 144667086) is [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium.
What is the SMILES notation for [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium?
The canonical SMILES for [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium is [H]/N=C/C(=C\[NH2+]CCCN1CC[C@H](F)C1)c1cnc2ccc(Nc3nnc(C4CCCC4)s3)nc2c1.
What is the InChIKey of [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium?
The InChIKey is LEIXXHHUAGOQEM-RFDDIEMNSA-O. The full InChI is InChI=1S/C25H31FN8S/c26-20-8-11-34(16-20)10-3-9-28-14-19(13-27)18-12-22-21(29-15-18)6-7-23(30-22)31-25-33-32-24(35-25)17-4-1-2-5-17/h6-7,12-15,17,20,27-28H,1-5,8-11,16H2,(H,30,31,33)/p+1/b19-14+,27-13+/t20-/m0/s1.
What are the key properties of [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium?
[(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium has a molecular weight of 495.65 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[6-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)amino]-1,5-naphthyridin-3-yl]-3-iminoprop-1-enyl]-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]azanium is sourced from PubChem (CID 144667086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).