(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride

C18H27Cl2N3OS — CID 119837217

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
SMILESCc1nc(-c2ccc(CCNC(=O)[C@@H](N)C(C)(C)C)cc2)cs1.Cl.Cl
InChIInChI=1S/C18H25N3OS.2ClH/c1-12-21-15(11-23-12)14-7-5-13(6-8-14)9-10-20-17(22)16(19)18(2,3)4;;/h5-8,11,16H,9-10,19H2,1-4H3,(H,20,22);2*1H/t16-;;/m1../s1
InChIKeyPGYGXIMFUGRXSK-GGMCWBHBSA-N
MW404.41 g/mol
LogP3.99
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride (PubChem CID 119837217) has the molecular formula C18H27Cl2N3OS and a molecular weight of 404.41 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
PubChem CID119837217
Molecular FormulaC18H27Cl2N3OS
Molecular Weight404.41 g/mol
Exact Mass403.13
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
SMILESCc1nc(-c2ccc(CCNC(=O)[C@@H](N)C(C)(C)C)cc2)cs1.Cl.Cl
InChIInChI=1S/C18H25N3OS.2ClH/c1-12-21-15(11-23-12)14-7-5-13(6-8-14)9-10-20-17(22)16(19)18(2,3)4;;/h5-8,11,16H,9-10,19H2,1-4H3,(H,20,22);2*1H/t16-;;/m1../s1
InChIKeyPGYGXIMFUGRXSK-GGMCWBHBSA-N
XLogP3.99
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 51248570
(2S)-2-amino-3,3-dimethyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]butanamide
CID 119696599
4-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
CID 119837231
3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 108749621
3-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 119308376
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide;hydrochloride
CID 52984164
2-methylsulfanyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 47121427
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
2-(4-methoxyphenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 46509267
2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide
CID 51338645
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-pyrazol-1-ylpropanamide
CID 134048772
2-(2-methoxyethoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 108725440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride (CID 119837217) is (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride is Cc1nc(-c2ccc(CCNC(=O)[C@@H](N)C(C)(C)C)cc2)cs1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride?
The InChIKey is PGYGXIMFUGRXSK-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H25N3OS.2ClH/c1-12-21-15(11-23-12)14-7-5-13(6-8-14)9-10-20-17(22)16(19)18(2,3)4;;/h5-8,11,16H,9-10,19H2,1-4H3,(H,20,22);2*1H/t16-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride has a molecular weight of 404.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119837217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).