N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide

C29H32N4O2S2 — CID 146227869

IUPACN-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide
SMILESCc1cnc(NC(=O)CCCCc2ccccc2-c2cccc(CCCC(=O)Nc3ncc(C)s3)c2)s1
InChIInChI=1S/C29H32N4O2S2/c1-20-18-30-28(36-20)32-26(34)15-6-4-12-23-11-3-5-14-25(23)24-13-7-9-22(17-24)10-8-16-27(35)33-29-31-19-21(2)37-29/h3,5,7,9,11,13-14,17-19H,4,6,8,10,12,15-16H2,1-2H3,(H,30,32,34)(H,31,33,35)
InChIKeyPWDLZOPXLIFVJA-UHFFFAOYSA-N
MW532.74 g/mol
LogP7.20
Rot. Bonds12

About N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide

N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide (PubChem CID 146227869) has the molecular formula C29H32N4O2S2 and a molecular weight of 532.74 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide
PubChem CID146227869
Molecular FormulaC29H32N4O2S2
Molecular Weight532.74 g/mol
Exact Mass532.20
IUPAC NameN-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide
SMILESCc1cnc(NC(=O)CCCCc2ccccc2-c2cccc(CCCC(=O)Nc3ncc(C)s3)c2)s1
InChIInChI=1S/C29H32N4O2S2/c1-20-18-30-28(36-20)32-26(34)15-6-4-12-23-11-3-5-14-25(23)24-13-7-9-22(17-24)10-8-16-27(35)33-29-31-19-21(2)37-29/h3,5,7,9,11,13-14,17-19H,4,6,8,10,12,15-16H2,1-2H3,(H,30,32,34)(H,31,33,35)
InChIKeyPWDLZOPXLIFVJA-UHFFFAOYSA-N
XLogP7.20
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide?
The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide (CID 146227869) is N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide.
What is the SMILES notation for N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide?
The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide is Cc1cnc(NC(=O)CCCCc2ccccc2-c2cccc(CCCC(=O)Nc3ncc(C)s3)c2)s1.
What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide?
The InChIKey is PWDLZOPXLIFVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S2/c1-20-18-30-28(36-20)32-26(34)15-6-4-12-23-11-3-5-14-25(23)24-13-7-9-22(17-24)10-8-16-27(35)33-29-31-19-21(2)37-29/h3,5,7,9,11,13-14,17-19H,4,6,8,10,12,15-16H2,1-2H3,(H,30,32,34)(H,31,33,35).
What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide?
N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide has a molecular weight of 532.74 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3-thiazol-2-yl)-5-[2-[3-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]phenyl]phenyl]pentanamide is sourced from PubChem (CID 146227869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).