2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

C33H41N9O5S — CID 23730022

IUPAC2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C(C)C)s4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C33H41N9O5S/c1-20(2)28-27(32(45)35-9-10-42-11-13-47-14-12-42)38-33(48-28)39-31(44)26-17-23(19-41(26)4)37-30(43)25-16-22(18-40(25)3)36-29(34)21-7-6-8-24(15-21)46-5/h6-8,15-20H,9-14H2,1-5H3,(H2,34,36)(H,35,45)(H,37,43)(H,38,39,44)
InChIKeyPXEQCJQDUHZWBP-UHFFFAOYSA-N
MW675.82 g/mol
LogP3.56
Rot. Bonds12

About 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 23730022) has the molecular formula C33H41N9O5S and a molecular weight of 675.82 g/mol. Its IUPAC name is 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID23730022
Molecular FormulaC33H41N9O5S
Molecular Weight675.82 g/mol
Exact Mass675.30
IUPAC Name2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C(C)C)s4)n(C)c3)n(C)c2)c1
InChIInChI=1S/C33H41N9O5S/c1-20(2)28-27(32(45)35-9-10-42-11-13-47-14-12-42)38-33(48-28)39-31(44)26-17-23(19-41(26)4)37-30(43)25-16-22(18-40(25)3)36-29(34)21-7-6-8-24(15-21)46-5/h6-8,15-20H,9-14H2,1-5H3,(H2,34,36)(H,35,45)(H,37,43)(H,38,39,44)
InChIKeyPXEQCJQDUHZWBP-UHFFFAOYSA-N
XLogP3.56
TPSA170.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 23730022) is 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is COc1cccc(/C(N)=N/c2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C(C)C)s4)n(C)c3)n(C)c2)c1.
What is the InChIKey of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is PXEQCJQDUHZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O5S/c1-20(2)28-27(32(45)35-9-10-42-11-13-47-14-12-42)38-33(48-28)39-31(44)26-17-23(19-41(26)4)37-30(43)25-16-22(18-40(25)3)36-29(34)21-7-6-8-24(15-21)46-5/h6-8,15-20H,9-14H2,1-5H3,(H2,34,36)(H,35,45)(H,37,43)(H,38,39,44).
What are the key properties of 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 675.82 g/mol, XLogP of 3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23730022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).