(5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide

C18H25FN4OS — CID 99589094

IUPAC(5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide
SMILESO=C(NCCc1n[nH]c(=S)n1C1CC1)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2
InChIInChI=1S/C18H25FN4OS/c19-18-8-11-5-12(9-18)7-17(6-11,10-18)15(24)20-4-3-14-21-22-16(25)23(14)13-1-2-13/h11-13H,1-10H2,(H,20,24)(H,22,25)/t11-,12-,17?,18?/m1/s1
InChIKeyCKWNUCKUIQUWPT-SKLAPFLYSA-N
MW364.49 g/mol
LogP3.24
Rot. Bonds5

About (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide

(5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide (PubChem CID 99589094) has the molecular formula C18H25FN4OS and a molecular weight of 364.49 g/mol. Its IUPAC name is (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide
PubChem CID99589094
Molecular FormulaC18H25FN4OS
Molecular Weight364.49 g/mol
Exact Mass364.17
IUPAC Name(5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide
SMILESO=C(NCCc1n[nH]c(=S)n1C1CC1)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2
InChIInChI=1S/C18H25FN4OS/c19-18-8-11-5-12(9-18)7-17(6-11,10-18)15(24)20-4-3-14-21-22-16(25)23(14)13-1-2-13/h11-13H,1-10H2,(H,20,24)(H,22,25)/t11-,12-,17?,18?/m1/s1
InChIKeyCKWNUCKUIQUWPT-SKLAPFLYSA-N
XLogP3.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide (CID 99589094) is (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide is O=C(NCCc1n[nH]c(=S)n1C1CC1)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2.
What is the InChIKey of (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide?
The InChIKey is CKWNUCKUIQUWPT-SKLAPFLYSA-N. The full InChI is InChI=1S/C18H25FN4OS/c19-18-8-11-5-12(9-18)7-17(6-11,10-18)15(24)20-4-3-14-21-22-16(25)23(14)13-1-2-13/h11-13H,1-10H2,(H,20,24)(H,22,25)/t11-,12-,17?,18?/m1/s1.
What are the key properties of (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide?
(5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-fluoroadamantane-1-carboxamide is sourced from PubChem (CID 99589094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).