(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid

C22H32N6O2S — CID 144957833

IUPAC(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(N3CCCCC3)s2)cc1)/C(N)=N/NN
InChIInChI=1S/C22H32N6O2S/c1-2-6-17(21(29)30)18(20(23)26-27-24)13-15-7-9-16(10-8-15)19-14-25-22(31-19)28-11-4-3-5-12-28/h7-10,14,17-18,27H,2-6,11-13,24H2,1H3,(H2,23,26)(H,29,30)/t17-,18-/m0/s1
InChIKeyRGIBBWAJCUUKSF-ROUUACIJSA-N
MW444.61 g/mol
LogP3.20
Rot. Bonds10

About (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid

(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid (PubChem CID 144957833) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid
PubChem CID144957833
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(N3CCCCC3)s2)cc1)/C(N)=N/NN
InChIInChI=1S/C22H32N6O2S/c1-2-6-17(21(29)30)18(20(23)26-27-24)13-15-7-9-16(10-8-15)19-14-25-22(31-19)28-11-4-3-5-12-28/h7-10,14,17-18,27H,2-6,11-13,24H2,1H3,(H2,23,26)(H,29,30)/t17-,18-/m0/s1
InChIKeyRGIBBWAJCUUKSF-ROUUACIJSA-N
XLogP3.20
TPSA129.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S)-2-[4-[2-[[4-[1-[5-[4-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]piperidin-1-yl]methyl]phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129273552
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)propan-1-one
CID 143696136
ethyl 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 46907687
4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide
CID 142825072
1-[5-(3-methylsulfanylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 67452061
1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907664
1-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907745
2-(4-chlorophenyl)-2-[4-(5-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 133359105
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907698
1-[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907748
(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 136582885
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid?
The IUPAC name of (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid (CID 144957833) is (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2cnc(N3CCCCC3)s2)cc1)/C(N)=N/NN.
What is the InChIKey of (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid?
The InChIKey is RGIBBWAJCUUKSF-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-2-6-17(21(29)30)18(20(23)26-27-24)13-15-7-9-16(10-8-15)19-14-25-22(31-19)28-11-4-3-5-12-28/h7-10,14,17-18,27H,2-6,11-13,24H2,1H3,(H2,23,26)(H,29,30)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid?
(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid has a molecular weight of 444.61 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid is sourced from PubChem (CID 144957833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).