tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate

C21H30N6O3S — CID 22321647

IUPACtert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(NCC(=O)N2CCN(CCc3ccncc3)CC2)cs1
InChIInChI=1S/C21H30N6O3S/c1-21(2,3)30-20(29)25-19-24-17(15-31-19)23-14-18(28)27-12-10-26(11-13-27)9-6-16-4-7-22-8-5-16/h4-5,7-8,15,23H,6,9-14H2,1-3H3,(H,24,25,29)
InChIKeyCQDZPCVZFJAVTO-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.68
Rot. Bonds7

About tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate (PubChem CID 22321647) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate
PubChem CID22321647
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Nametert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(NCC(=O)N2CCN(CCc3ccncc3)CC2)cs1
InChIInChI=1S/C21H30N6O3S/c1-21(2,3)30-20(29)25-19-24-17(15-31-19)23-14-18(28)27-12-10-26(11-13-27)9-6-16-4-7-22-8-5-16/h4-5,7-8,15,23H,6,9-14H2,1-3H3,(H,24,25,29)
InChIKeyCQDZPCVZFJAVTO-UHFFFAOYSA-N
XLogP2.68
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate (CID 22321647) is tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(NCC(=O)N2CCN(CCc3ccncc3)CC2)cs1.
What is the InChIKey of tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate?
The InChIKey is CQDZPCVZFJAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-21(2,3)30-20(29)25-19-24-17(15-31-19)23-14-18(28)27-12-10-26(11-13-27)9-6-16-4-7-22-8-5-16/h4-5,7-8,15,23H,6,9-14H2,1-3H3,(H,24,25,29).
What are the key properties of tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate has a molecular weight of 446.58 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]amino]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 22321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).