N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide

C33H36N6O4S — CID 73425738

IUPACN-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide
SMILESCNC(=O)C1(Oc2cc(Oc3ccc(-c4nnc5n4CCCCC5)cc3)cc(C(=O)Nc3nc4c(s3)CCC4)c2)CCCC1
InChIInChI=1S/C33H36N6O4S/c1-34-31(41)33(15-4-5-16-33)43-25-19-22(30(40)36-32-35-26-8-7-9-27(26)44-32)18-24(20-25)42-23-13-11-21(12-14-23)29-38-37-28-10-3-2-6-17-39(28)29/h11-14,18-20H,2-10,15-17H2,1H3,(H,34,41)(H,35,36,40)
InChIKeyRKAYUKYNIRKULD-UHFFFAOYSA-N
MW612.76 g/mol
LogP6.10
Rot. Bonds8

About N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide (PubChem CID 73425738) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide
PubChem CID73425738
Molecular FormulaC33H36N6O4S
Molecular Weight612.76 g/mol
Exact Mass612.25
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide
SMILESCNC(=O)C1(Oc2cc(Oc3ccc(-c4nnc5n4CCCCC5)cc3)cc(C(=O)Nc3nc4c(s3)CCC4)c2)CCCC1
InChIInChI=1S/C33H36N6O4S/c1-34-31(41)33(15-4-5-16-33)43-25-19-22(30(40)36-32-35-26-8-7-9-27(26)44-32)18-24(20-25)42-23-13-11-21(12-14-23)29-38-37-28-10-3-2-6-17-39(28)29/h11-14,18-20H,2-10,15-17H2,1H3,(H,34,41)(H,35,36,40)
InChIKeyRKAYUKYNIRKULD-UHFFFAOYSA-N
XLogP6.10
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide (CID 73425738) is N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide is CNC(=O)C1(Oc2cc(Oc3ccc(-c4nnc5n4CCCCC5)cc3)cc(C(=O)Nc3nc4c(s3)CCC4)c2)CCCC1.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide?
The InChIKey is RKAYUKYNIRKULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-34-31(41)33(15-4-5-16-33)43-25-19-22(30(40)36-32-35-26-8-7-9-27(26)44-32)18-24(20-25)42-23-13-11-21(12-14-23)29-38-37-28-10-3-2-6-17-39(28)29/h11-14,18-20H,2-10,15-17H2,1H3,(H,34,41)(H,35,36,40).
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide?
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide has a molecular weight of 612.76 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-(methylcarbamoyl)cyclopentyl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 73425738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).