N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

C17H21N5O4S — CID 5495965

IUPACN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESCC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4ccc([N+](=O)[O-])o4)s3)C1C2
InChIInChI=1S/C17H21N5O4S/c1-17(2)10-4-3-9(11(17)7-10)8-18-15-20-21-16(27-15)19-14(23)12-5-6-13(26-12)22(24)25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,21,23)/t9-,10?,11?/m0/s1
InChIKeyTZSRSFLTBFMYNF-WHXUTIOJSA-N
MW391.45 g/mol
LogP3.78
Rot. Bonds6

About N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495965) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495965
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESCC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4ccc([N+](=O)[O-])o4)s3)C1C2
InChIInChI=1S/C17H21N5O4S/c1-17(2)10-4-3-9(11(17)7-10)8-18-15-20-21-16(27-15)19-14(23)12-5-6-13(26-12)22(24)25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,21,23)/t9-,10?,11?/m0/s1
InChIKeyTZSRSFLTBFMYNF-WHXUTIOJSA-N
XLogP3.78
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495965) is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is CC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4ccc([N+](=O)[O-])o4)s3)C1C2.
What is the InChIKey of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is TZSRSFLTBFMYNF-WHXUTIOJSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-17(2)10-4-3-9(11(17)7-10)8-18-15-20-21-16(27-15)19-14(23)12-5-6-13(26-12)22(24)25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,21,23)/t9-,10?,11?/m0/s1.
What are the key properties of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).