1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate

C23H36N6O4S2 — CID 71131960

IUPAC1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate
SMILESCC(C)C1=NC(CN(C)C(=O)NC(C(=O)N2CCN(C(=O)OCc3cncs3)CC2)C(C)C)CS1
InChIInChI=1S/C23H36N6O4S2/c1-15(2)19(26-22(31)27(5)11-17-13-34-20(25-17)16(3)4)21(30)28-6-8-29(9-7-28)23(32)33-12-18-10-24-14-35-18/h10,14-17,19H,6-9,11-13H2,1-5H3,(H,26,31)
InChIKeyPCKLTWDTZXVUFO-UHFFFAOYSA-N
MW524.71 g/mol
LogP2.76
Rot. Bonds8

About 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate

1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate (PubChem CID 71131960) has the molecular formula C23H36N6O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate
PubChem CID71131960
Molecular FormulaC23H36N6O4S2
Molecular Weight524.71 g/mol
Exact Mass524.22
IUPAC Name1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate
SMILESCC(C)C1=NC(CN(C)C(=O)NC(C(=O)N2CCN(C(=O)OCc3cncs3)CC2)C(C)C)CS1
InChIInChI=1S/C23H36N6O4S2/c1-15(2)19(26-22(31)27(5)11-17-13-34-20(25-17)16(3)4)21(30)28-6-8-29(9-7-28)23(32)33-12-18-10-24-14-35-18/h10,14-17,19H,6-9,11-13H2,1-5H3,(H,26,31)
InChIKeyPCKLTWDTZXVUFO-UHFFFAOYSA-N
XLogP2.76
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate (CID 71131960) is 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate is CC(C)C1=NC(CN(C)C(=O)NC(C(=O)N2CCN(C(=O)OCc3cncs3)CC2)C(C)C)CS1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate?
The InChIKey is PCKLTWDTZXVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O4S2/c1-15(2)19(26-22(31)27(5)11-17-13-34-20(25-17)16(3)4)21(30)28-6-8-29(9-7-28)23(32)33-12-18-10-24-14-35-18/h10,14-17,19H,6-9,11-13H2,1-5H3,(H,26,31).
What are the key properties of 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate?
1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71131960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).