[(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium

C24H29N8O2S2+ — CID 143825193

IUPAC[(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCCN1CC(Oc2ccc(Sc3ccc(Sc4nncn4C)nc3C(=O)NC(=[NH2+])/C=C\NC)cc2)C1
InChIInChI=1S/C24H28N8O2S2/c1-4-32-13-17(14-32)34-16-5-7-18(8-6-16)35-19-9-10-21(36-24-30-27-15-31(24)3)29-22(19)23(33)28-20(25)11-12-26-2/h5-12,15,17,26H,4,13-14H2,1-3H3,(H2,25,28,33)/p+1/b12-11-
InChIKeyOOYRSVWXQODADB-QXMHVHEDSA-O
MW525.68 g/mol
LogP1.22
Rot. Bonds10

About [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium

[(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium (PubChem CID 143825193) has the molecular formula C24H29N8O2S2+ and a molecular weight of 525.68 g/mol. Its IUPAC name is [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium
PubChem CID143825193
Molecular FormulaC24H29N8O2S2+
Molecular Weight525.68 g/mol
Exact Mass525.18
IUPAC Name[(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCCN1CC(Oc2ccc(Sc3ccc(Sc4nncn4C)nc3C(=O)NC(=[NH2+])/C=C\NC)cc2)C1
InChIInChI=1S/C24H28N8O2S2/c1-4-32-13-17(14-32)34-16-5-7-18(8-6-16)35-19-9-10-21(36-24-30-27-15-31(24)3)29-22(19)23(33)28-20(25)11-12-26-2/h5-12,15,17,26H,4,13-14H2,1-3H3,(H2,25,28,33)/p+1/b12-11-
InChIKeyOOYRSVWXQODADB-QXMHVHEDSA-O
XLogP1.22
TPSA122.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The IUPAC name of [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium (CID 143825193) is [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium is CCN1CC(Oc2ccc(Sc3ccc(Sc4nncn4C)nc3C(=O)NC(=[NH2+])/C=C\NC)cc2)C1.
What is the InChIKey of [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The InChIKey is OOYRSVWXQODADB-QXMHVHEDSA-O. The full InChI is InChI=1S/C24H28N8O2S2/c1-4-32-13-17(14-32)34-16-5-7-18(8-6-16)35-19-9-10-21(36-24-30-27-15-31(24)3)29-22(19)23(33)28-20(25)11-12-26-2/h5-12,15,17,26H,4,13-14H2,1-3H3,(H2,25,28,33)/p+1/b12-11-.
What are the key properties of [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
[(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium has a molecular weight of 525.68 g/mol, XLogP of 1.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[[3-[4-(1-ethylazetidin-3-yl)oxyphenyl]sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonyl]amino]-3-(methylamino)prop-2-enylidene]azanium is sourced from PubChem (CID 143825193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).