N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H31F6N3O5S — CID 44528237

IUPACN-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(C)CN1CCCN(c2ccc(NC(=O)c3cccs3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-3-17(2)16-23-11-5-12-24(14-13-23)19-9-7-18(8-10-19)22-21(25)20-6-4-15-26-20;2*3-2(4,5)1(6)7/h4,6-10,15,17H,3,5,11-14,16H2,1-2H3,(H,22,25);2*(H,6,7)
InChIKeyXTTGQFCDNMJPMF-UHFFFAOYSA-N
MW599.59 g/mol
LogP5.83
Rot. Bonds6

About N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528237) has the molecular formula C25H31F6N3O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528237
Molecular FormulaC25H31F6N3O5S
Molecular Weight599.59 g/mol
Exact Mass599.19
IUPAC NameN-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(C)CN1CCCN(c2ccc(NC(=O)c3cccs3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-3-17(2)16-23-11-5-12-24(14-13-23)19-9-7-18(8-10-19)22-21(25)20-6-4-15-26-20;2*3-2(4,5)1(6)7/h4,6-10,15,17H,3,5,11-14,16H2,1-2H3,(H,22,25);2*(H,6,7)
InChIKeyXTTGQFCDNMJPMF-UHFFFAOYSA-N
XLogP5.83
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528237) is N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(C)CN1CCCN(c2ccc(NC(=O)c3cccs3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XTTGQFCDNMJPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.2C2HF3O2/c1-3-17(2)16-23-11-5-12-24(14-13-23)19-9-7-18(8-10-19)22-21(25)20-6-4-15-26-20;2*3-2(4,5)1(6)7/h4,6-10,15,17H,3,5,11-14,16H2,1-2H3,(H,22,25);2*(H,6,7).
What are the key properties of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.59 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).