3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide

C25H28N6O3S — CID 131636081

IUPAC3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CNCC4)c2)ccc1C1CNNC1
InChIInChI=1S/C25H28N6O3S/c1-34-21-10-17(5-6-19(21)18-12-28-29-13-18)23(32)27-11-15-3-2-4-16(9-15)24(33)31-25-30-20-7-8-26-14-22(20)35-25/h2-6,9-10,18,26,28-29H,7-8,11-14H2,1H3,(H,27,32)(H,30,31,33)
InChIKeyITHJFXOJUZNWMM-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.17
Rot. Bonds7

About 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide

3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 131636081) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide
PubChem CID131636081
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CNCC4)c2)ccc1C1CNNC1
InChIInChI=1S/C25H28N6O3S/c1-34-21-10-17(5-6-19(21)18-12-28-29-13-18)23(32)27-11-15-3-2-4-16(9-15)24(33)31-25-30-20-7-8-26-14-22(20)35-25/h2-6,9-10,18,26,28-29H,7-8,11-14H2,1H3,(H,27,32)(H,30,31,33)
InChIKeyITHJFXOJUZNWMM-UHFFFAOYSA-N
XLogP2.17
TPSA116.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide (CID 131636081) is 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide is COc1cc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CNCC4)c2)ccc1C1CNNC1.
What is the InChIKey of 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is ITHJFXOJUZNWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-34-21-10-17(5-6-19(21)18-12-28-29-13-18)23(32)27-11-15-3-2-4-16(9-15)24(33)31-25-30-20-7-8-26-14-22(20)35-25/h2-6,9-10,18,26,28-29H,7-8,11-14H2,1H3,(H,27,32)(H,30,31,33).
What are the key properties of 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide?
3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 492.61 g/mol, XLogP of 2.17, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-pyrazolidin-4-yl-N-[[3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 131636081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).