tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate

C23H28N6O3S — CID 24885163

IUPACtert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate
SMILESCC(C)N(Cc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N6O3S/c1-15(2)29(22(31)32-23(3,4)5)13-17-7-6-8-18(25-17)27-21(30)28-19-14-33-20(26-19)16-9-11-24-12-10-16/h6-12,14-15H,13H2,1-5H3,(H2,25,27,28,30)
InChIKeyQAYURVVBRZRNMC-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate

tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate (PubChem CID 24885163) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate
PubChem CID24885163
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Nametert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate
SMILESCC(C)N(Cc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N6O3S/c1-15(2)29(22(31)32-23(3,4)5)13-17-7-6-8-18(25-17)27-21(30)28-19-14-33-20(26-19)16-9-11-24-12-10-16/h6-12,14-15H,13H2,1-5H3,(H2,25,27,28,30)
InChIKeyQAYURVVBRZRNMC-UHFFFAOYSA-N
XLogP5.39
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate (CID 24885163) is tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate is CC(C)N(Cc1cccc(NC(=O)Nc2csc(-c3ccncc3)n2)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate?
The InChIKey is QAYURVVBRZRNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-15(2)29(22(31)32-23(3,4)5)13-17-7-6-8-18(25-17)27-21(30)28-19-14-33-20(26-19)16-9-11-24-12-10-16/h6-12,14-15H,13H2,1-5H3,(H2,25,27,28,30).
What are the key properties of tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate?
tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate has a molecular weight of 468.58 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propan-2-yl-N-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 24885163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).