5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C39H44N8O3S — CID 162669634

IUPAC5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4nc5ccccc5s4)CC3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C39H44N8O3S/c40-35-31(26-42-47(35)30-11-5-2-6-12-30)37(49)41-25-28-15-18-29(19-16-28)36(48)43-33(20-17-27-9-3-1-4-10-27)38(50)45-21-23-46(24-22-45)39-44-32-13-7-8-14-34(32)51-39/h2,5-8,11-16,18-19,26-27,33H,1,3-4,9-10,17,20-25,40H2,(H,41,49)(H,43,48)/t33-/m0/s1
InChIKeyRQGDZBLFCBVWQE-XIFFEERXSA-N
MW704.90 g/mol
LogP5.80
Rot. Bonds11

About 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 162669634) has the molecular formula C39H44N8O3S and a molecular weight of 704.90 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID162669634
Molecular FormulaC39H44N8O3S
Molecular Weight704.90 g/mol
Exact Mass704.33
IUPAC Name5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4nc5ccccc5s4)CC3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C39H44N8O3S/c40-35-31(26-42-47(35)30-11-5-2-6-12-30)37(49)41-25-28-15-18-29(19-16-28)36(48)43-33(20-17-27-9-3-1-4-10-27)38(50)45-21-23-46(24-22-45)39-44-32-13-7-8-14-34(32)51-39/h2,5-8,11-16,18-19,26-27,33H,1,3-4,9-10,17,20-25,40H2,(H,41,49)(H,43,48)/t33-/m0/s1
InChIKeyRQGDZBLFCBVWQE-XIFFEERXSA-N
XLogP5.80
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 162669634) is 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4nc5ccccc5s4)CC3)cc2)cnn1-c1ccccc1.
What is the InChIKey of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is RQGDZBLFCBVWQE-XIFFEERXSA-N. The full InChI is InChI=1S/C39H44N8O3S/c40-35-31(26-42-47(35)30-11-5-2-6-12-30)37(49)41-25-28-15-18-29(19-16-28)36(48)43-33(20-17-27-9-3-1-4-10-27)38(50)45-21-23-46(24-22-45)39-44-32-13-7-8-14-34(32)51-39/h2,5-8,11-16,18-19,26-27,33H,1,3-4,9-10,17,20-25,40H2,(H,41,49)(H,43,48)/t33-/m0/s1.
What are the key properties of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 704.90 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 162669634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).