methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate

C22H24N4O4S — CID 142463558

IUPACmethyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-15-11-19(20(27)23-17-5-3-16(4-6-17)21(28)29-2)26(12-15)13-18-14-31-22(24-18)25-7-9-30-10-8-25/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,27)
InChIKeyQLHXUDSHQXEGBV-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.18
Rot. Bonds6

About methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate

methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate (PubChem CID 142463558) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
PubChem CID142463558
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namemethyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-15-11-19(20(27)23-17-5-3-16(4-6-17)21(28)29-2)26(12-15)13-18-14-31-22(24-18)25-7-9-30-10-8-25/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,27)
InChIKeyQLHXUDSHQXEGBV-UHFFFAOYSA-N
XLogP3.18
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463492
methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 160950755
4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463555
2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501171
N-(1H-indazol-5-yl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 146501169
4-iodoaniline;N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid
CID 158065682
4-[[4-methyl-1-[(4-methyl-6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463655
4-methyl-N-(oxan-3-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid;oxan-3-amine
CID 161343618
N-(4-formylphenyl)-4-nitro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 142463638
3-fluoro-4-methoxy-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41248355
methyl 4-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300468
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 39967725

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate (CID 142463558) is methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCOCC3)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The InChIKey is QLHXUDSHQXEGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-11-19(20(27)23-17-5-3-16(4-6-17)21(28)29-2)26(12-15)13-18-14-31-22(24-18)25-7-9-30-10-8-25/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,27).
What are the key properties of methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate has a molecular weight of 440.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 142463558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).