tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C24H27N7O4S — CID 71060958

IUPACtert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cn2)CC1
InChIInChI=1S/C24H27N7O4S/c1-24(2,3)35-23(34)31-12-10-30(11-13-31)17-5-4-16(14-27-17)20(33)29-22-18(19(25)32)28-21(36-22)15-6-8-26-9-7-15/h4-9,14H,10-13H2,1-3H3,(H2,25,32)(H,29,33)
InChIKeyOJKZRZBYJORDGP-UHFFFAOYSA-N
MW509.59 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 71060958) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID71060958
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Nametert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cn2)CC1
InChIInChI=1S/C24H27N7O4S/c1-24(2,3)35-23(34)31-12-10-30(11-13-31)17-5-4-16(14-27-17)20(33)29-22-18(19(25)32)28-21(36-22)15-6-8-26-9-7-15/h4-9,14H,10-13H2,1-3H3,(H2,25,32)(H,29,33)
InChIKeyOJKZRZBYJORDGP-UHFFFAOYSA-N
XLogP3.01
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 71060958) is tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OJKZRZBYJORDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-24(2,3)35-23(34)31-12-10-30(11-13-31)17-5-4-16(14-27-17)20(33)29-22-18(19(25)32)28-21(36-22)15-6-8-26-9-7-15/h4-9,14H,10-13H2,1-3H3,(H2,25,32)(H,29,33).
What are the key properties of tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 509.59 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-carbamoyl-2-pyridin-4-yl-1,3-thiazol-5-yl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 71060958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).