tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate

C21H36N4O3S — CID 97254107

IUPACtert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate
SMILESCc1nc(NC(=O)[C@@H](C)N2CCC(CCN(C)C(=O)OC(C)(C)C)CC2)sc1C
InChIInChI=1S/C21H36N4O3S/c1-14-16(3)29-19(22-14)23-18(26)15(2)25-12-9-17(10-13-25)8-11-24(7)20(27)28-21(4,5)6/h15,17H,8-13H2,1-7H3,(H,22,23,26)/t15-/m1/s1
InChIKeyOTSGGFIYHRKCIP-OAHLLOKOSA-N
MW424.61 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate (PubChem CID 97254107) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate
PubChem CID97254107
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Nametert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate
SMILESCc1nc(NC(=O)[C@@H](C)N2CCC(CCN(C)C(=O)OC(C)(C)C)CC2)sc1C
InChIInChI=1S/C21H36N4O3S/c1-14-16(3)29-19(22-14)23-18(26)15(2)25-12-9-17(10-13-25)8-11-24(7)20(27)28-21(4,5)6/h15,17H,8-13H2,1-7H3,(H,22,23,26)/t15-/m1/s1
InChIKeyOTSGGFIYHRKCIP-OAHLLOKOSA-N
XLogP4.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate (CID 97254107) is tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate is Cc1nc(NC(=O)[C@@H](C)N2CCC(CCN(C)C(=O)OC(C)(C)C)CC2)sc1C.
What is the InChIKey of tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate?
The InChIKey is OTSGGFIYHRKCIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-14-16(3)29-19(22-14)23-18(26)15(2)25-12-9-17(10-13-25)8-11-24(7)20(27)28-21(4,5)6/h15,17H,8-13H2,1-7H3,(H,22,23,26)/t15-/m1/s1.
What are the key properties of tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate has a molecular weight of 424.61 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]piperidin-4-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 97254107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).