N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide

C28H36FN5O2S — CID 158583817

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
SMILESC=CC(=O)NC1CC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C28H36FN5O2S/c1-7-25(35)31-19-13-20(14-19)34-22-9-8-18(15-30-17(3)28(4,5)6)12-21(22)32-27(34)33-26(36)24-11-10-23(37-24)16(2)29/h7-12,16-17,19-20,30H,1,13-15H2,2-6H3,(H,31,35)(H,32,33,36)/t16?,17-,19?,20?/m0/s1
InChIKeyHTORFLOUHRYVPD-CTTXXBOASA-N
MW525.69 g/mol
LogP5.91
Rot. Bonds9

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide (PubChem CID 158583817) has the molecular formula C28H36FN5O2S and a molecular weight of 525.69 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
PubChem CID158583817
Molecular FormulaC28H36FN5O2S
Molecular Weight525.69 g/mol
Exact Mass525.26
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
SMILESC=CC(=O)NC1CC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C28H36FN5O2S/c1-7-25(35)31-19-13-20(14-19)34-22-9-8-18(15-30-17(3)28(4,5)6)12-21(22)32-27(34)33-26(36)24-11-10-23(37-24)16(2)29/h7-12,16-17,19-20,30H,1,13-15H2,2-6H3,(H,31,35)(H,32,33,36)/t16?,17-,19?,20?/m0/s1
InChIKeyHTORFLOUHRYVPD-CTTXXBOASA-N
XLogP5.91
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide (CID 158583817) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide is C=CC(=O)NC1CC(n2c(NC(=O)c3ccc(C(C)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1.
What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
The InChIKey is HTORFLOUHRYVPD-CTTXXBOASA-N. The full InChI is InChI=1S/C28H36FN5O2S/c1-7-25(35)31-19-13-20(14-19)34-22-9-8-18(15-30-17(3)28(4,5)6)12-21(22)32-27(34)33-26(36)24-11-10-23(37-24)16(2)29/h7-12,16-17,19-20,30H,1,13-15H2,2-6H3,(H,31,35)(H,32,33,36)/t16?,17-,19?,20?/m0/s1.
What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide?
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)cyclobutyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 158583817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).