tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline

C21H31N3O4S2 — CID 174585485

IUPACtert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESCC(C)(C)OC=O.CS(=O)(=O)c1ccc(NCc2csc(C3CCNCC3)n2)cc1
InChIInChI=1S/C16H21N3O2S2.C5H10O2/c1-23(20,21)15-4-2-13(3-5-15)18-10-14-11-22-16(19-14)12-6-8-17-9-7-12;1-5(2,3)7-4-6/h2-5,11-12,17-18H,6-10H2,1H3;4H,1-3H3
InChIKeyRLSNUOYYSUOLID-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline

tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 174585485) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Nametert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID174585485
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC Nametert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline
SMILESCC(C)(C)OC=O.CS(=O)(=O)c1ccc(NCc2csc(C3CCNCC3)n2)cc1
InChIInChI=1S/C16H21N3O2S2.C5H10O2/c1-23(20,21)15-4-2-13(3-5-15)18-10-14-11-22-16(19-14)12-6-8-17-9-7-12;1-5(2,3)7-4-6/h2-5,11-12,17-18H,6-10H2,1H3;4H,1-3H3
InChIKeyRLSNUOYYSUOLID-UHFFFAOYSA-N
XLogP3.58
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline (CID 174585485) is tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline is CC(C)(C)OC=O.CS(=O)(=O)c1ccc(NCc2csc(C3CCNCC3)n2)cc1.
What is the InChIKey of tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is RLSNUOYYSUOLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2.C5H10O2/c1-23(20,21)15-4-2-13(3-5-15)18-10-14-11-22-16(19-14)12-6-8-17-9-7-12;1-5(2,3)7-4-6/h2-5,11-12,17-18H,6-10H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline?
tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 453.63 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 174585485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).