tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H50N6O6S — CID 164750733

IUPACtert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H50N6O6S/c1-22-10-12-28(25-11-13-29-27(19-25)40-32(50-29)24-14-16-41(9)17-15-24)42(21-22)33(45)31(44)39-26-18-23(2)30(38-20-26)43(34(46)48-36(3,4)5)35(47)49-37(6,7)8/h11,13,18-20,22,24,28H,10,12,14-17,21H2,1-9H3,(H,39,44)
InChIKeyADPNBAKJTRGBCM-UHFFFAOYSA-N
MW706.91 g/mol
LogP7.42
Rot. Bonds4

About tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164750733) has the molecular formula C37H50N6O6S and a molecular weight of 706.91 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID164750733
Molecular FormulaC37H50N6O6S
Molecular Weight706.91 g/mol
Exact Mass706.35
IUPAC Nametert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H50N6O6S/c1-22-10-12-28(25-11-13-29-27(19-25)40-32(50-29)24-14-16-41(9)17-15-24)42(21-22)33(45)31(44)39-26-18-23(2)30(38-20-26)43(34(46)48-36(3,4)5)35(47)49-37(6,7)8/h11,13,18-20,22,24,28H,10,12,14-17,21H2,1-9H3,(H,39,44)
InChIKeyADPNBAKJTRGBCM-UHFFFAOYSA-N
XLogP7.42
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164750733) is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ADPNBAKJTRGBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O6S/c1-22-10-12-28(25-11-13-29-27(19-25)40-32(50-29)24-14-16-41(9)17-15-24)42(21-22)33(45)31(44)39-26-18-23(2)30(38-20-26)43(34(46)48-36(3,4)5)35(47)49-37(6,7)8/h11,13,18-20,22,24,28H,10,12,14-17,21H2,1-9H3,(H,39,44).
What are the key properties of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 706.91 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164750733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).