4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide

C25H34F2N6OS — CID 87441199

IUPAC4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)NCc1cncs1)(C3)C2)NC#N)N1CCCC(F)(F)C1
InChIInChI=1S/C25H34F2N6OS/c1-23(2,33-5-3-4-25(26,27)13-33)21(31-14-28)32-20-17-6-16-7-18(20)10-24(8-16,9-17)22(34)30-12-19-11-29-15-35-19/h11,15-18,20H,3-10,12-13H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyLGGGTKXYZGFFDH-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.93
Rot. Bonds6

About 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide (PubChem CID 87441199) has the molecular formula C25H34F2N6OS and a molecular weight of 504.65 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide
PubChem CID87441199
Molecular FormulaC25H34F2N6OS
Molecular Weight504.65 g/mol
Exact Mass504.25
IUPAC Name4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)NCc1cncs1)(C3)C2)NC#N)N1CCCC(F)(F)C1
InChIInChI=1S/C25H34F2N6OS/c1-23(2,33-5-3-4-25(26,27)13-33)21(31-14-28)32-20-17-6-16-7-18(20)10-24(8-16,9-17)22(34)30-12-19-11-29-15-35-19/h11,15-18,20H,3-10,12-13H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyLGGGTKXYZGFFDH-UHFFFAOYSA-N
XLogP3.93
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide (CID 87441199) is 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)NCc1cncs1)(C3)C2)NC#N)N1CCCC(F)(F)C1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide?
The InChIKey is LGGGTKXYZGFFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6OS/c1-23(2,33-5-3-4-25(26,27)13-33)21(31-14-28)32-20-17-6-16-7-18(20)10-24(8-16,9-17)22(34)30-12-19-11-29-15-35-19/h11,15-18,20H,3-10,12-13H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide has a molecular weight of 504.65 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-(3,3-difluoropiperidin-1-yl)-2-methylpropylidene]amino]-N-(1,3-thiazol-5-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 87441199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).