5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

C27H25F2N5O3S — CID 126737321

IUPAC5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN4CCOCC4)ccc32)c1
InChIInChI=1S/C27H25F2N5O3S/c1-2-24(35)30-18-4-3-5-19(15-18)34-21-7-6-17(16-33-10-12-37-13-11-33)14-20(21)31-27(34)32-26(36)23-9-8-22(38-23)25(28)29/h2-9,14-15,25H,1,10-13,16H2,(H,30,35)(H,31,32,36)
InChIKeyYRBQTUHRNLQHKQ-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.23
Rot. Bonds8

About 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737321) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID126737321
Molecular FormulaC27H25F2N5O3S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC Name5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN4CCOCC4)ccc32)c1
InChIInChI=1S/C27H25F2N5O3S/c1-2-24(35)30-18-4-3-5-19(15-18)34-21-7-6-17(16-33-10-12-37-13-11-33)14-20(21)31-27(34)32-26(36)23-9-8-22(38-23)25(28)29/h2-9,14-15,25H,1,10-13,16H2,(H,30,35)(H,31,32,36)
InChIKeyYRBQTUHRNLQHKQ-UHFFFAOYSA-N
XLogP5.23
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737321) is 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN4CCOCC4)ccc32)c1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is YRBQTUHRNLQHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c1-2-24(35)30-18-4-3-5-19(15-18)34-21-7-6-17(16-33-10-12-37-13-11-33)14-20(21)31-27(34)32-26(36)23-9-8-22(38-23)25(28)29/h2-9,14-15,25H,1,10-13,16H2,(H,30,35)(H,31,32,36).
What are the key properties of 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).