4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide

C29H37N3O4S — CID 1138644

IUPAC4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccc(OC)c(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C29H37N3O4S/c1-29(2,3)22-9-7-21(8-10-22)27(33)32(14-6-13-31-15-17-36-18-16-31)28-30-25(20-37-28)24-19-23(34-4)11-12-26(24)35-5/h7-12,19-20H,6,13-18H2,1-5H3
InChIKeyUOCWRTNMONNMLO-UHFFFAOYSA-N
MW523.70 g/mol
LogP5.49
Rot. Bonds9

About 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide

4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 1138644) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID1138644
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccc(OC)c(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C29H37N3O4S/c1-29(2,3)22-9-7-21(8-10-22)27(33)32(14-6-13-31-15-17-36-18-16-31)28-30-25(20-37-28)24-19-23(34-4)11-12-26(24)35-5/h7-12,19-20H,6,13-18H2,1-5H3
InChIKeyUOCWRTNMONNMLO-UHFFFAOYSA-N
XLogP5.49
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935346
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
2-fluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 1172776
N-(5-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070020
2,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175856
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-propan-2-yloxybenzamide
CID 29070107
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-ethyl-4-fluorobenzamide
CID 1138516
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 16955820
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935301
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 121046548
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 1138644) is 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(OC)c(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccc(C(C)(C)C)cc3)n2)c1.
What is the InChIKey of 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is UOCWRTNMONNMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-29(2,3)22-9-7-21(8-10-22)27(33)32(14-6-13-31-15-17-36-18-16-31)28-30-25(20-37-28)24-19-23(34-4)11-12-26(24)35-5/h7-12,19-20H,6,13-18H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 523.70 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 1138644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).