N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide

C31H36F3N7O3S — CID 91663791

IUPACN-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILES[H]/N=C(\CCCCc1nnc(NC(=O)Cc2ccccc2)s1)CC/C(N)=N\C(=O)Cc1cccc(C(C)NC(=O)CC(F)(F)F)c1
InChIInChI=1S/C31H36F3N7O3S/c1-20(37-28(44)19-31(32,33)34)23-11-7-10-22(16-23)18-26(42)38-25(36)15-14-24(35)12-5-6-13-29-40-41-30(45-29)39-27(43)17-21-8-3-2-4-9-21/h2-4,7-11,16,20,35H,5-6,12-15,17-19H2,1H3,(H,37,44)(H2,36,38,42)(H,39,41,43)/b35-24+
InChIKeyCVCGLNQVOVUMKD-JWHWKPFMSA-N
MW643.74 g/mol
LogP5.49
Rot. Bonds16

About N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide

N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide (PubChem CID 91663791) has the molecular formula C31H36F3N7O3S and a molecular weight of 643.74 g/mol. Its IUPAC name is N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide
PubChem CID91663791
Molecular FormulaC31H36F3N7O3S
Molecular Weight643.74 g/mol
Exact Mass643.26
IUPAC NameN-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILES[H]/N=C(\CCCCc1nnc(NC(=O)Cc2ccccc2)s1)CC/C(N)=N\C(=O)Cc1cccc(C(C)NC(=O)CC(F)(F)F)c1
InChIInChI=1S/C31H36F3N7O3S/c1-20(37-28(44)19-31(32,33)34)23-11-7-10-22(16-23)18-26(42)38-25(36)15-14-24(35)12-5-6-13-29-40-41-30(45-29)39-27(43)17-21-8-3-2-4-9-21/h2-4,7-11,16,20,35H,5-6,12-15,17-19H2,1H3,(H,37,44)(H2,36,38,42)(H,39,41,43)/b35-24+
InChIKeyCVCGLNQVOVUMKD-JWHWKPFMSA-N
XLogP5.49
TPSA163.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide (CID 91663791) is N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide is [H]/N=C(\CCCCc1nnc(NC(=O)Cc2ccccc2)s1)CC/C(N)=N\C(=O)Cc1cccc(C(C)NC(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The InChIKey is CVCGLNQVOVUMKD-JWHWKPFMSA-N. The full InChI is InChI=1S/C31H36F3N7O3S/c1-20(37-28(44)19-31(32,33)34)23-11-7-10-22(16-23)18-26(42)38-25(36)15-14-24(35)12-5-6-13-29-40-41-30(45-29)39-27(43)17-21-8-3-2-4-9-21/h2-4,7-11,16,20,35H,5-6,12-15,17-19H2,1H3,(H,37,44)(H2,36,38,42)(H,39,41,43)/b35-24+.
What are the key properties of N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide has a molecular weight of 643.74 g/mol, XLogP of 5.49, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[[1-amino-4-imino-8-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]octylidene]amino]-2-oxoethyl]phenyl]ethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 91663791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).