N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide

C22H28ClN5OS — CID 25170800

IUPACN-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N\C#N)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCCN1
InChIInChI=1S/C22H28ClN5OS/c1-22(2,3)19-13-28(12-16-7-5-6-10-25-16)21(30-19)27-20(26-14-24)17-11-15(23)8-9-18(17)29-4/h8-9,11,13,16,25H,5-7,10,12H2,1-4H3/b26-20+,27-21+/t16-/m1/s1
InChIKeyKLUKVXCONFWLPO-BQGOUEMOSA-N
MW446.02 g/mol
LogP4.48
Rot. Bonds4

About N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide

N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide (PubChem CID 25170800) has the molecular formula C22H28ClN5OS and a molecular weight of 446.02 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
PubChem CID25170800
Molecular FormulaC22H28ClN5OS
Molecular Weight446.02 g/mol
Exact Mass445.17
IUPAC NameN-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N\C#N)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCCN1
InChIInChI=1S/C22H28ClN5OS/c1-22(2,3)19-13-28(12-16-7-5-6-10-25-16)21(30-19)27-20(26-14-24)17-11-15(23)8-9-18(17)29-4/h8-9,11,13,16,25H,5-7,10,12H2,1-4H3/b26-20+,27-21+/t16-/m1/s1
InChIKeyKLUKVXCONFWLPO-BQGOUEMOSA-N
XLogP4.48
TPSA74.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The IUPAC name of N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide (CID 25170800) is N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide is COc1ccc(Cl)cc1C(=N\C#N)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCCN1.
What is the InChIKey of N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The InChIKey is KLUKVXCONFWLPO-BQGOUEMOSA-N. The full InChI is InChI=1S/C22H28ClN5OS/c1-22(2,3)19-13-28(12-16-7-5-6-10-25-16)21(30-19)27-20(26-14-24)17-11-15(23)8-9-18(17)29-4/h8-9,11,13,16,25H,5-7,10,12H2,1-4H3/b26-20+,27-21+/t16-/m1/s1.
What are the key properties of N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide has a molecular weight of 446.02 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 25170800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).