4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide

C38H37N7OS — CID 66629917

IUPAC4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6CN(c7ccc(C(N)=O)cc7)CS6)CC5)cc4)nc3n2n1
InChIInChI=1S/C38H37N7OS/c1-25-19-35-40-21-31-20-33(27-5-3-2-4-6-27)36(41-38(31)45(35)42-25)29-9-7-26(8-10-29)22-43-17-15-28(16-18-43)34-23-44(24-47-34)32-13-11-30(12-14-32)37(39)46/h2-14,19-21,28,34H,15-18,22-24H2,1H3,(H2,39,46)
InChIKeyASNUDKXQIZHZBC-UHFFFAOYSA-N
MW639.83 g/mol
LogP6.81
Rot. Bonds7

About 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide

4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide (PubChem CID 66629917) has the molecular formula C38H37N7OS and a molecular weight of 639.83 g/mol. Its IUPAC name is 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide
PubChem CID66629917
Molecular FormulaC38H37N7OS
Molecular Weight639.83 g/mol
Exact Mass639.28
IUPAC Name4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6CN(c7ccc(C(N)=O)cc7)CS6)CC5)cc4)nc3n2n1
InChIInChI=1S/C38H37N7OS/c1-25-19-35-40-21-31-20-33(27-5-3-2-4-6-27)36(41-38(31)45(35)42-25)29-9-7-26(8-10-29)22-43-17-15-28(16-18-43)34-23-44(24-47-34)32-13-11-30(12-14-32)37(39)46/h2-14,19-21,28,34H,15-18,22-24H2,1H3,(H2,39,46)
InChIKeyASNUDKXQIZHZBC-UHFFFAOYSA-N
XLogP6.81
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide (CID 66629917) is 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C6CN(c7ccc(C(N)=O)cc7)CS6)CC5)cc4)nc3n2n1.
What is the InChIKey of 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is ASNUDKXQIZHZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7OS/c1-25-19-35-40-21-31-20-33(27-5-3-2-4-6-27)36(41-38(31)45(35)42-25)29-9-7-26(8-10-29)22-43-17-15-28(16-18-43)34-23-44(24-47-34)32-13-11-30(12-14-32)37(39)46/h2-14,19-21,28,34H,15-18,22-24H2,1H3,(H2,39,46).
What are the key properties of 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide?
4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 639.83 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 66629917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).