N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide

C22H20FN3O2S — CID 30890043

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
SMILESCc1cc(-n2c(C)cc(C(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)c2C)no1
InChIInChI=1S/C22H20FN3O2S/c1-13-11-18(15(3)26(13)20-12-14(2)28-25-20)22(27)24-21(19-5-4-10-29-19)16-6-8-17(23)9-7-16/h4-12,21H,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyVVBJOCGALBBRCV-NRFANRHFSA-N
MW409.49 g/mol
LogP5.11
Rot. Bonds5

About N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide (PubChem CID 30890043) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
PubChem CID30890043
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
SMILESCc1cc(-n2c(C)cc(C(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)c2C)no1
InChIInChI=1S/C22H20FN3O2S/c1-13-11-18(15(3)26(13)20-12-14(2)28-25-20)22(27)24-21(19-5-4-10-29-19)16-6-8-17(23)9-7-16/h4-12,21H,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyVVBJOCGALBBRCV-NRFANRHFSA-N
XLogP5.11
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218690
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-(1-phenylbutyl)pyrrole-3-carboxamide
CID 112811994
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 2672240
2,6-dichloro-5-fluoro-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-3-carboxamide
CID 51135593
2-fluoro-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46601354
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrole-3-carboxamide
CID 86990651
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78838996
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46565128
3-chloro-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-4-carboxamide
CID 95932121
N-[(S)-(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 124606726
2-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120702759

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide (CID 30890043) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide is Cc1cc(-n2c(C)cc(C(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)c2C)no1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
The InChIKey is VVBJOCGALBBRCV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-13-11-18(15(3)26(13)20-12-14(2)28-25-20)22(27)24-21(19-5-4-10-29-19)16-6-8-17(23)9-7-16/h4-12,21H,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 30890043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).