3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide

C23H26N6O3S — CID 142785185

IUPAC3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@]2(Cc3cccs3)CCNC2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C23H26N6O3S/c1-15-12-26-20(13-25-15)28-22(31)27-18-6-5-16(10-19(18)32-2)21(30)29-23(7-8-24-14-23)11-17-4-3-9-33-17/h3-6,9-10,12-13,24H,7-8,11,14H2,1-2H3,(H,29,30)(H2,26,27,28,31)/t23-/m1/s1
InChIKeyNPDMZQLJWOXAHU-HSZRJFAPSA-N
MW466.57 g/mol
LogP3.20
Rot. Bonds7

About 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide

3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide (PubChem CID 142785185) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide
PubChem CID142785185
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@]2(Cc3cccs3)CCNC2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C23H26N6O3S/c1-15-12-26-20(13-25-15)28-22(31)27-18-6-5-16(10-19(18)32-2)21(30)29-23(7-8-24-14-23)11-17-4-3-9-33-17/h3-6,9-10,12-13,24H,7-8,11,14H2,1-2H3,(H,29,30)(H2,26,27,28,31)/t23-/m1/s1
InChIKeyNPDMZQLJWOXAHU-HSZRJFAPSA-N
XLogP3.20
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide (CID 142785185) is 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide is COc1cc(C(=O)N[C@@]2(Cc3cccs3)CCNC2)ccc1NC(=O)Nc1cnc(C)cn1.
What is the InChIKey of 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is NPDMZQLJWOXAHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-15-12-26-20(13-25-15)28-22(31)27-18-6-5-16(10-19(18)32-2)21(30)29-23(7-8-24-14-23)11-17-4-3-9-33-17/h3-6,9-10,12-13,24H,7-8,11,14H2,1-2H3,(H,29,30)(H2,26,27,28,31)/t23-/m1/s1.
What are the key properties of 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide?
3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 466.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]-N-[(3R)-3-(thiophen-2-ylmethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 142785185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).