N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

C18H25N5O2S — CID 9155450

IUPACN-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2csc(N3CCOCC3)n2)c(C)n1C(C)C
InChIInChI=1S/C18H25N5O2S/c1-12(2)23-13(3)9-15(14(23)4)10-19-21-17(24)16-11-26-18(20-16)22-5-7-25-8-6-22/h9-12H,5-8H2,1-4H3,(H,21,24)/b19-10-
InChIKeyZCLRDUDXEQVAFF-GRSHGNNSSA-N
MW375.50 g/mol
LogP2.74
Rot. Bonds5

About N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 9155450) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID9155450
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(/C=N\NC(=O)c2csc(N3CCOCC3)n2)c(C)n1C(C)C
InChIInChI=1S/C18H25N5O2S/c1-12(2)23-13(3)9-15(14(23)4)10-19-21-17(24)16-11-26-18(20-16)22-5-7-25-8-6-22/h9-12H,5-8H2,1-4H3,(H,21,24)/b19-10-
InChIKeyZCLRDUDXEQVAFF-GRSHGNNSSA-N
XLogP2.74
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (CID 9155450) is N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is Cc1cc(/C=N\NC(=O)c2csc(N3CCOCC3)n2)c(C)n1C(C)C.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ZCLRDUDXEQVAFF-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-12(2)23-13(3)9-15(14(23)4)10-19-21-17(24)16-11-26-18(20-16)22-5-7-25-8-6-22/h9-12H,5-8H2,1-4H3,(H,21,24)/b19-10-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 9155450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).