tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C21H29N5O3S — CID 23794096

IUPACtert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCn1nc(C2CC2)cc1NC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N5O3S/c1-21(2,3)29-20(28)26-9-7-14(8-10-26)19-22-16(12-30-19)18(27)23-17-11-15(13-5-6-13)24-25(17)4/h11-14H,5-10H2,1-4H3,(H,23,27)
InChIKeyVRRWLTFYMHDGGV-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 23794096) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID23794096
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Nametert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCn1nc(C2CC2)cc1NC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N5O3S/c1-21(2,3)29-20(28)26-9-7-14(8-10-26)19-22-16(12-30-19)18(27)23-17-11-15(13-5-6-13)24-25(17)4/h11-14H,5-10H2,1-4H3,(H,23,27)
InChIKeyVRRWLTFYMHDGGV-UHFFFAOYSA-N
XLogP4.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 23794096) is tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is Cn1nc(C2CC2)cc1NC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VRRWLTFYMHDGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-21(2,3)29-20(28)26-9-7-14(8-10-26)19-22-16(12-30-19)18(27)23-17-11-15(13-5-6-13)24-25(17)4/h11-14H,5-10H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 23794096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).