5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid

C26H33N5O4S — CID 118170312

IUPAC5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Cc4ccncc4S3(=O)=O)c2)nn1
InChIInChI=1S/C26H33N5O4S/c1-4-30-17-24(28-29-30)8-7-21(13-26(32)33)20-6-5-19(3)23(12-20)16-31-15-18(2)11-22-9-10-27-14-25(22)36(31,34)35/h5-6,9-10,12,14,17-18,21H,4,7-8,11,13,15-16H2,1-3H3,(H,32,33)
InChIKeyNVMUELBMBSCZMG-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.58
Rot. Bonds9

About 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid

5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid (PubChem CID 118170312) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid
PubChem CID118170312
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Cc4ccncc4S3(=O)=O)c2)nn1
InChIInChI=1S/C26H33N5O4S/c1-4-30-17-24(28-29-30)8-7-21(13-26(32)33)20-6-5-19(3)23(12-20)16-31-15-18(2)11-22-9-10-27-14-25(22)36(31,34)35/h5-6,9-10,12,14,17-18,21H,4,7-8,11,13,15-16H2,1-3H3,(H,32,33)
InChIKeyNVMUELBMBSCZMG-UHFFFAOYSA-N
XLogP3.58
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid?
The IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid (CID 118170312) is 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid?
The canonical SMILES for 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Cc4ccncc4S3(=O)=O)c2)nn1.
What is the InChIKey of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid?
The InChIKey is NVMUELBMBSCZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-4-30-17-24(28-29-30)8-7-21(13-26(32)33)20-6-5-19(3)23(12-20)16-31-15-18(2)11-22-9-10-27-14-25(22)36(31,34)35/h5-6,9-10,12,14,17-18,21H,4,7-8,11,13,15-16H2,1-3H3,(H,32,33).
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid has a molecular weight of 511.65 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[4,3-f]thiazepin-2-yl)methyl]phenyl]pentanoic acid is sourced from PubChem (CID 118170312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).