(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

C20H24N6OS — CID 165422793

IUPAC(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESNc1nc(C2(c3ccccc3)CCN(C(=O)[C@@H](N)Cc3cnc[nH]3)CC2)cs1
InChIInChI=1S/C20H24N6OS/c21-16(10-15-11-23-13-24-15)18(27)26-8-6-20(7-9-26,14-4-2-1-3-5-14)17-12-28-19(22)25-17/h1-5,11-13,16H,6-10,21H2,(H2,22,25)(H,23,24)/t16-/m0/s1
InChIKeyQZVVNAVEQLXRJZ-INIZCTEOSA-N
MW396.52 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one

(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 165422793) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
PubChem CID165422793
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESNc1nc(C2(c3ccccc3)CCN(C(=O)[C@@H](N)Cc3cnc[nH]3)CC2)cs1
InChIInChI=1S/C20H24N6OS/c21-16(10-15-11-23-13-24-15)18(27)26-8-6-20(7-9-26,14-4-2-1-3-5-14)17-12-28-19(22)25-17/h1-5,11-13,16H,6-10,21H2,(H2,22,25)(H,23,24)/t16-/m0/s1
InChIKeyQZVVNAVEQLXRJZ-INIZCTEOSA-N
XLogP1.93
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-1,3-thiazol-5-yl)-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone
CID 165426176
1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 165426837
(3-amino-1H-pyrazol-5-yl)-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone
CID 165418796
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570954
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;dihydrochloride
CID 166599615
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 165423923
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 164691216
8-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;dihydrochloride
CID 171322268
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171708212
2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 67165702
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171710121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one (CID 165422793) is (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is Nc1nc(C2(c3ccccc3)CCN(C(=O)[C@@H](N)Cc3cnc[nH]3)CC2)cs1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is QZVVNAVEQLXRJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N6OS/c21-16(10-15-11-23-13-24-15)18(27)26-8-6-20(7-9-26,14-4-2-1-3-5-14)17-12-28-19(22)25-17/h1-5,11-13,16H,6-10,21H2,(H2,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one?
(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 396.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 165422793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).