N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide

C16H18F3N5O3S — CID 99790273

IUPACN-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide
SMILESC[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C16H18F3N5O3S/c1-10(20-12(25)11-4-2-9-27-11)13(26)23-5-3-6-24(8-7-23)15-22-21-14(28-15)16(17,18)19/h2,4,9-10H,3,5-8H2,1H3,(H,20,25)/t10-/m0/s1
InChIKeyKFJFPAYPEZSUBZ-JTQLQIEISA-N
MW417.41 g/mol
LogP2.01
Rot. Bonds4

About N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide

N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide (PubChem CID 99790273) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide
PubChem CID99790273
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC NameN-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide
SMILESC[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C16H18F3N5O3S/c1-10(20-12(25)11-4-2-9-27-11)13(26)23-5-3-6-24(8-7-23)15-22-21-14(28-15)16(17,18)19/h2,4,9-10H,3,5-8H2,1H3,(H,20,25)/t10-/m0/s1
InChIKeyKFJFPAYPEZSUBZ-JTQLQIEISA-N
XLogP2.01
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide (CID 99790273) is N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide is C[C@H](NC(=O)c1ccco1)C(=O)N1CCCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide?
The InChIKey is KFJFPAYPEZSUBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N5O3S/c1-10(20-12(25)11-4-2-9-27-11)13(26)23-5-3-6-24(8-7-23)15-22-21-14(28-15)16(17,18)19/h2,4,9-10H,3,5-8H2,1H3,(H,20,25)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide?
N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 99790273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).