N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine

C23H22N4O3S — CID 168942512

IUPACN-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
SMILESCOc1cc2c(cc1SNc1noc3cc(Cn4cccn4)c4c(c13)OCC4)CCC2
InChIInChI=1S/C23H22N4O3S/c1-28-18-10-14-4-2-5-15(14)12-20(18)31-26-23-21-19(30-25-23)11-16(13-27-8-3-7-24-27)17-6-9-29-22(17)21/h3,7-8,10-12H,2,4-6,9,13H2,1H3,(H,25,26)
InChIKeyCZLULUFCJKLLQE-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.62
Rot. Bonds6

About N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine

N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine (PubChem CID 168942512) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine.

Molecular Properties

Compound NameN-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
PubChem CID168942512
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
SMILESCOc1cc2c(cc1SNc1noc3cc(Cn4cccn4)c4c(c13)OCC4)CCC2
InChIInChI=1S/C23H22N4O3S/c1-28-18-10-14-4-2-5-15(14)12-20(18)31-26-23-21-19(30-25-23)11-16(13-27-8-3-7-24-27)17-6-9-29-22(17)21/h3,7-8,10-12H,2,4-6,9,13H2,1H3,(H,25,26)
InChIKeyCZLULUFCJKLLQE-UHFFFAOYSA-N
XLogP4.62
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine with MolForge

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Related Compounds

PF-9363
CID 155411202
Kat6-IN-1
CID 155411211
US11492346, Example 128
CID 155411219
US11492346, Example 129
CID 155432763
US11492346, Example 57
CID 155422997
US11492346, Example 65
CID 155423000
US11492346, Example 58
CID 155423001
US11492346, Example 86
CID 155423039
US11492346, Example 54
CID 155423048
US11492346, Example 79
CID 155423052
US11492346, Example 82
CID 155423057
US11492346, Example 62
CID 155423070

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
The IUPAC name of N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine (CID 168942512) is N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine.
What is the SMILES notation for N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
The canonical SMILES for N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine is COc1cc2c(cc1SNc1noc3cc(Cn4cccn4)c4c(c13)OCC4)CCC2.
What is the InChIKey of N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
The InChIKey is CZLULUFCJKLLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-28-18-10-14-4-2-5-15(14)12-20(18)31-26-23-21-19(30-25-23)11-16(13-27-8-3-7-24-27)17-6-9-29-22(17)21/h3,7-8,10-12H,2,4-6,9,13H2,1H3,(H,25,26).
What are the key properties of N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?
N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine has a molecular weight of 434.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfanyl]-4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine is sourced from PubChem (CID 168942512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).