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

C18H27FN4OS — CID 99589018

IUPAC(5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide
SMILESCC(C)n1c(CCNC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C18H27FN4OS/c1-11(2)23-14(21-22-16(23)25)3-4-20-15(24)17-6-12-5-13(7-17)9-18(19,8-12)10-17/h11-13H,3-10H2,1-2H3,(H,20,24)(H,22,25)/t12-,13-,17?,18?/m1/s1
InChIKeyUYWABVUSBPGLEY-LGBHXNNWSA-N
MW366.51 g/mol
LogP3.49
Rot. Bonds5

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

(5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide (PubChem CID 99589018) has the molecular formula C18H27FN4OS and a molecular weight of 366.51 g/mol. Its IUPAC name is (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide
PubChem CID99589018
Molecular FormulaC18H27FN4OS
Molecular Weight366.51 g/mol
Exact Mass366.19
IUPAC Name(5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide
SMILESCC(C)n1c(CCNC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C18H27FN4OS/c1-11(2)23-14(21-22-16(23)25)3-4-20-15(24)17-6-12-5-13(7-17)9-18(19,8-12)10-17/h11-13H,3-10H2,1-2H3,(H,20,24)(H,22,25)/t12-,13-,17?,18?/m1/s1
InChIKeyUYWABVUSBPGLEY-LGBHXNNWSA-N
XLogP3.49
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.49
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)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide (CID 99589018) is (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide is CC(C)n1c(CCNC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)n[nH]c1=S.
What is the InChIKey of (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is UYWABVUSBPGLEY-LGBHXNNWSA-N. The full InChI is InChI=1S/C18H27FN4OS/c1-11(2)23-14(21-22-16(23)25)3-4-20-15(24)17-6-12-5-13(7-17)9-18(19,8-12)10-17/h11-13H,3-10H2,1-2H3,(H,20,24)(H,22,25)/t12-,13-,17?,18?/m1/s1.
What are the key properties of (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
(5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-fluoro-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 99589018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).