N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide

C28H33N3O3S — CID 174643558

IUPACN-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
SMILESCc1nc(-c2ccc(OCCCCCOc3ccccc3C#N)cc2)c(CCNC(=O)C(C)C)s1
InChIInChI=1S/C28H33N3O3S/c1-20(2)28(32)30-16-15-26-27(31-21(3)35-26)22-11-13-24(14-12-22)33-17-7-4-8-18-34-25-10-6-5-9-23(25)19-29/h5-6,9-14,20H,4,7-8,15-18H2,1-3H3,(H,30,32)
InChIKeyPSRHDRASIZQFAC-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.93
Rot. Bonds13

About N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide

N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide (PubChem CID 174643558) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
PubChem CID174643558
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC NameN-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
SMILESCc1nc(-c2ccc(OCCCCCOc3ccccc3C#N)cc2)c(CCNC(=O)C(C)C)s1
InChIInChI=1S/C28H33N3O3S/c1-20(2)28(32)30-16-15-26-27(31-21(3)35-26)22-11-13-24(14-12-22)33-17-7-4-8-18-34-25-10-6-5-9-23(25)19-29/h5-6,9-14,20H,4,7-8,15-18H2,1-3H3,(H,30,32)
InChIKeyPSRHDRASIZQFAC-UHFFFAOYSA-N
XLogP5.93
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.93
H-Bond Donors ≤ 51
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-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide (CID 174643558) is N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide is Cc1nc(-c2ccc(OCCCCCOc3ccccc3C#N)cc2)c(CCNC(=O)C(C)C)s1.
What is the InChIKey of N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?
The InChIKey is PSRHDRASIZQFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-20(2)28(32)30-16-15-26-27(31-21(3)35-26)22-11-13-24(14-12-22)33-17-7-4-8-18-34-25-10-6-5-9-23(25)19-29/h5-6,9-14,20H,4,7-8,15-18H2,1-3H3,(H,30,32).
What are the key properties of N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?
N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide has a molecular weight of 491.66 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[5-(2-cyanophenoxy)pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 174643558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).