N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide

C29H28N2O4S2 — CID 90937329

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C(C)C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C29H28N2O4S2/c1-5-28(32)31(29-30-27(18-36-29)23-10-14-25(35-4)15-11-23)24-12-16-26(17-13-24)37(33,34)19-21-6-8-22(9-7-21)20(2)3/h5-18,20H,1,19H2,2-4H3
InChIKeyDLXPWKJBTANXAD-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.77
Rot. Bonds9

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide (PubChem CID 90937329) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide
PubChem CID90937329
Molecular FormulaC29H28N2O4S2
Molecular Weight532.69 g/mol
Exact Mass532.15
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C(C)C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C29H28N2O4S2/c1-5-28(32)31(29-30-27(18-36-29)23-10-14-25(35-4)15-11-23)24-12-16-26(17-13-24)37(33,34)19-21-6-8-22(9-7-21)20(2)3/h5-18,20H,1,19H2,2-4H3
InChIKeyDLXPWKJBTANXAD-UHFFFAOYSA-N
XLogP6.77
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide (CID 90937329) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(S(=O)(=O)Cc2ccc(C(C)C)cc2)cc1)c1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
The InChIKey is DLXPWKJBTANXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-5-28(32)31(29-30-27(18-36-29)23-10-14-25(35-4)15-11-23)24-12-16-26(17-13-24)37(33,34)19-21-6-8-22(9-7-21)20(2)3/h5-18,20H,1,19H2,2-4H3.
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide has a molecular weight of 532.69 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[4-[(4-propan-2-ylphenyl)methylsulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90937329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).