N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol

C22H28N4OS2 — CID 145326715

IUPACN-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
SMILESCS.Cc1sc(N(CC2CCC3(CC2)CC3)c2ccc(C#N)cc2)nc1NC=O
InChIInChI=1S/C21H24N4OS.CH4S/c1-15-19(23-14-26)24-20(27-15)25(18-4-2-16(12-22)3-5-18)13-17-6-8-21(9-7-17)10-11-21;1-2/h2-5,14,17H,6-11,13H2,1H3,(H,23,26);2H,1H3
InChIKeyPOFFNRHGYOKKEU-UHFFFAOYSA-N
MW428.63 g/mol
LogP5.55
Rot. Bonds6

About N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol

N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol (PubChem CID 145326715) has the molecular formula C22H28N4OS2 and a molecular weight of 428.63 g/mol. Its IUPAC name is N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol.

Molecular Properties

Compound NameN-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
PubChem CID145326715
Molecular FormulaC22H28N4OS2
Molecular Weight428.63 g/mol
Exact Mass428.17
IUPAC NameN-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
SMILESCS.Cc1sc(N(CC2CCC3(CC2)CC3)c2ccc(C#N)cc2)nc1NC=O
InChIInChI=1S/C21H24N4OS.CH4S/c1-15-19(23-14-26)24-20(27-15)25(18-4-2-16(12-22)3-5-18)13-17-6-8-21(9-7-17)10-11-21;1-2/h2-5,14,17H,6-11,13H2,1H3,(H,23,26);2H,1H3
InChIKeyPOFFNRHGYOKKEU-UHFFFAOYSA-N
XLogP5.55
TPSA69.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
The IUPAC name of N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol (CID 145326715) is N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol.
What is the SMILES notation for N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
The canonical SMILES for N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol is CS.Cc1sc(N(CC2CCC3(CC2)CC3)c2ccc(C#N)cc2)nc1NC=O.
What is the InChIKey of N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
The InChIKey is POFFNRHGYOKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.CH4S/c1-15-19(23-14-26)24-20(27-15)25(18-4-2-16(12-22)3-5-18)13-17-6-8-21(9-7-17)10-11-21;1-2/h2-5,14,17H,6-11,13H2,1H3,(H,23,26);2H,1H3.
What are the key properties of N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol has a molecular weight of 428.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol is sourced from PubChem (CID 145326715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).