1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine

C28H23N7O3S — CID 175460771

IUPAC1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1)Nc1ccncc1
InChIInChI=1S/C28H23N7O3S/c29-17-33-28(34-19-6-9-30-10-7-19)32-16-20-15-31-26(39-20)27(36)35-11-8-22-21(2-1-3-23(22)35)18-4-5-24-25(14-18)38-13-12-37-24/h1-7,9-10,14-15H,8,11-13,16H2,(H2,30,32,33,34)
InChIKeyVPASSTDYYSHEAS-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.22
Rot. Bonds5

About 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 175460771) has the molecular formula C28H23N7O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine
PubChem CID175460771
Molecular FormulaC28H23N7O3S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1)Nc1ccncc1
InChIInChI=1S/C28H23N7O3S/c29-17-33-28(34-19-6-9-30-10-7-19)32-16-20-15-31-26(39-20)27(36)35-11-8-22-21(2-1-3-23(22)35)18-4-5-24-25(14-18)38-13-12-37-24/h1-7,9-10,14-15H,8,11-13,16H2,(H2,30,32,33,34)
InChIKeyVPASSTDYYSHEAS-UHFFFAOYSA-N
XLogP4.22
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine (CID 175460771) is 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is VPASSTDYYSHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3S/c29-17-33-28(34-19-6-9-30-10-7-19)32-16-20-15-31-26(39-20)27(36)35-11-8-22-21(2-1-3-23(22)35)18-4-5-24-25(14-18)38-13-12-37-24/h1-7,9-10,14-15H,8,11-13,16H2,(H2,30,32,33,34).
What are the key properties of 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 537.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-5-yl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 175460771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).