(4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide

C23H31N6OS+ — CID 91502250

IUPAC(4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide
SMILESCc1sc(-c2ccc(N3CCN(CC#N)CC3)cc2)nc1[N+]1(C(N)=O)C[C@@H](C)CC1C
InChIInChI=1S/C23H30N6OS/c1-16-14-17(2)29(15-16,23(25)30)21-18(3)31-22(26-21)19-4-6-20(7-5-19)28-12-10-27(9-8-24)11-13-28/h4-7,16-17H,9-15H2,1-3H3,(H-,25,30)/p+1/t16-,17?,29?/m0/s1
InChIKeyRYBOHUMIDOLRBJ-ZFDMOAPGSA-O
MW439.61 g/mol
LogP3.58
Rot. Bonds4

About (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide

(4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91502250) has the molecular formula C23H31N6OS+ and a molecular weight of 439.61 g/mol. Its IUPAC name is (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide
PubChem CID91502250
Molecular FormulaC23H31N6OS+
Molecular Weight439.61 g/mol
Exact Mass439.23
IUPAC Name(4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide
SMILESCc1sc(-c2ccc(N3CCN(CC#N)CC3)cc2)nc1[N+]1(C(N)=O)C[C@@H](C)CC1C
InChIInChI=1S/C23H30N6OS/c1-16-14-17(2)29(15-16,23(25)30)21-18(3)31-22(26-21)19-4-6-20(7-5-19)28-12-10-27(9-8-24)11-13-28/h4-7,16-17H,9-15H2,1-3H3,(H-,25,30)/p+1/t16-,17?,29?/m0/s1
InChIKeyRYBOHUMIDOLRBJ-ZFDMOAPGSA-O
XLogP3.58
TPSA86.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide (CID 91502250) is (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide is Cc1sc(-c2ccc(N3CCN(CC#N)CC3)cc2)nc1[N+]1(C(N)=O)C[C@@H](C)CC1C.
What is the InChIKey of (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is RYBOHUMIDOLRBJ-ZFDMOAPGSA-O. The full InChI is InChI=1S/C23H30N6OS/c1-16-14-17(2)29(15-16,23(25)30)21-18(3)31-22(26-21)19-4-6-20(7-5-19)28-12-10-27(9-8-24)11-13-28/h4-7,16-17H,9-15H2,1-3H3,(H-,25,30)/p+1/t16-,17?,29?/m0/s1.
What are the key properties of (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide?
(4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 439.61 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91502250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).