4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide

C20H31ClN6O2S — CID 127025087

IUPAC4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)c(Cl)s3)CC2)C1
InChIInChI=1S/C20H31ClN6O2S/c1-20(2,3)27-7-6-22-14(12-27)17(28)25-8-10-26(11-9-25)19(29)24-18-23-15(13-4-5-13)16(21)30-18/h13-14,22H,4-12H2,1-3H3,(H,23,24,29)/t14-/m1/s1
InChIKeyLQRXWKXOFIJSEI-CQSZACIVSA-N
MW455.03 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide

4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 127025087) has the molecular formula C20H31ClN6O2S and a molecular weight of 455.03 g/mol. Its IUPAC name is 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID127025087
Molecular FormulaC20H31ClN6O2S
Molecular Weight455.03 g/mol
Exact Mass454.19
IUPAC Name4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESCC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)c(Cl)s3)CC2)C1
InChIInChI=1S/C20H31ClN6O2S/c1-20(2,3)27-7-6-22-14(12-27)17(28)25-8-10-26(11-9-25)19(29)24-18-23-15(13-4-5-13)16(21)30-18/h13-14,22H,4-12H2,1-3H3,(H,23,24,29)/t14-/m1/s1
InChIKeyLQRXWKXOFIJSEI-CQSZACIVSA-N
XLogP2.42
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.03
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 127025087) is 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide is CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)c(Cl)s3)CC2)C1.
What is the InChIKey of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is LQRXWKXOFIJSEI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H31ClN6O2S/c1-20(2,3)27-7-6-22-14(12-27)17(28)25-8-10-26(11-9-25)19(29)24-18-23-15(13-4-5-13)16(21)30-18/h13-14,22H,4-12H2,1-3H3,(H,23,24,29)/t14-/m1/s1.
What are the key properties of 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 455.03 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 127025087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).