N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide

C26H35N3O2S — CID 58740332

IUPACN-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
SMILESCCCCC(CC)NC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(C(C)C)c1C
InChIInChI=1S/C26H35N3O2S/c1-7-9-10-20(8-2)27-25(30)22-15-24(29(17(3)4)18(22)5)23-16-32-26(28-23)19-11-13-21(31-6)14-12-19/h11-17,20H,7-10H2,1-6H3,(H,27,30)
InChIKeyRMYJYYRLWTVTGR-UHFFFAOYSA-N
MW453.65 g/mol
LogP6.88
Rot. Bonds10

About N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide

N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide (PubChem CID 58740332) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
PubChem CID58740332
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide
SMILESCCCCC(CC)NC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(C(C)C)c1C
InChIInChI=1S/C26H35N3O2S/c1-7-9-10-20(8-2)27-25(30)22-15-24(29(17(3)4)18(22)5)23-16-32-26(28-23)19-11-13-21(31-6)14-12-19/h11-17,20H,7-10H2,1-6H3,(H,27,30)
InChIKeyRMYJYYRLWTVTGR-UHFFFAOYSA-N
XLogP6.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
CID 3528962
N-butan-2-yl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3831389
N-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
N-heptan-3-yl-1-(2-methoxyethyl)-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740352
N-butan-2-yl-1-cyclohexyl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740176
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740362
N-butan-2-yl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3736581
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740388
5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-(furan-2-yl)-N-heptan-3-yl-2-methylpyrrole-3-carboxamide
CID 58740245
1-(2-methoxyethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 3643715
1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204291
N-(2-ethylhexyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 3692819

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide (CID 58740332) is N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide is CCCCC(CC)NC(=O)c1cc(-c2csc(-c3ccc(OC)cc3)n2)n(C(C)C)c1C.
What is the InChIKey of N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is RMYJYYRLWTVTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-7-9-10-20(8-2)27-25(30)22-15-24(29(17(3)4)18(22)5)23-16-32-26(28-23)19-11-13-21(31-6)14-12-19/h11-17,20H,7-10H2,1-6H3,(H,27,30).
What are the key properties of N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide?
N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 453.65 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 58740332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).