4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide

C24H26N4O3S2 — CID 46523253

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)Nc3ccc(NC(=O)NCC4CCCO4)cc3)cc2)cs1
InChIInChI=1S/C24H26N4O3S2/c1-16-26-20(14-32-16)15-33-22-10-4-17(5-11-22)23(29)27-18-6-8-19(9-7-18)28-24(30)25-13-21-3-2-12-31-21/h4-11,14,21H,2-3,12-13,15H2,1H3,(H,27,29)(H2,25,28,30)
InChIKeyXWXYGIUPCLJMID-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.30
Rot. Bonds8

About 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide

4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide (PubChem CID 46523253) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
PubChem CID46523253
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)Nc3ccc(NC(=O)NCC4CCCO4)cc3)cc2)cs1
InChIInChI=1S/C24H26N4O3S2/c1-16-26-20(14-32-16)15-33-22-10-4-17(5-11-22)23(29)27-18-6-8-19(9-7-18)28-24(30)25-13-21-3-2-12-31-21/h4-11,14,21H,2-3,12-13,15H2,1H3,(H,27,29)(H2,25,28,30)
InChIKeyXWXYGIUPCLJMID-UHFFFAOYSA-N
XLogP5.30
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51339938
1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 56823088
4-iodo-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 55527587
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 97438213
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2R)-oxan-2-yl]methoxy]phenyl]urea
CID 97438214
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 92888719
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
4-ethoxy-N-[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]ethyl]benzamide
CID 55527840
2-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119701961

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide (CID 46523253) is 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide is Cc1nc(CSc2ccc(C(=O)Nc3ccc(NC(=O)NCC4CCCO4)cc3)cc2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide?
The InChIKey is XWXYGIUPCLJMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-16-26-20(14-32-16)15-33-22-10-4-17(5-11-22)23(29)27-18-6-8-19(9-7-18)28-24(30)25-13-21-3-2-12-31-21/h4-11,14,21H,2-3,12-13,15H2,1H3,(H,27,29)(H2,25,28,30).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide?
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide has a molecular weight of 482.63 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide is sourced from PubChem (CID 46523253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).