[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C21H26N4O3S — CID 90568566

IUPAC[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C21H26N4O3S/c26-21(25-8-3-9-29-13-16(25)12-24-6-1-2-7-24)18-11-17(22-23-18)15-4-5-19-20(10-15)28-14-27-19/h4-5,10-11,16H,1-3,6-9,12-14H2,(H,22,23)
InChIKeyPJWXAKNDBJCBLB-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.85
Rot. Bonds4

About [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568566) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568566
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C21H26N4O3S/c26-21(25-8-3-9-29-13-16(25)12-24-6-1-2-7-24)18-11-17(22-23-18)15-4-5-19-20(10-15)28-14-27-19/h4-5,10-11,16H,1-3,6-9,12-14H2,(H,22,23)
InChIKeyPJWXAKNDBJCBLB-UHFFFAOYSA-N
XLogP2.85
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568566) is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCCSCC1CN1CCCC1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is PJWXAKNDBJCBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-21(25-8-3-9-29-13-16(25)12-24-6-1-2-7-24)18-11-17(22-23-18)15-4-5-19-20(10-15)28-14-27-19/h4-5,10-11,16H,1-3,6-9,12-14H2,(H,22,23).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).