(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide

C18H17F2N3OS — CID 122641785

IUPAC(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide
SMILESCc1nc2cc(N(C)C(=O)[C@@H](N)Cc3cc(F)cc(F)c3)ccc2s1
InChIInChI=1S/C18H17F2N3OS/c1-10-22-16-9-14(3-4-17(16)25-10)23(2)18(24)15(21)7-11-5-12(19)8-13(20)6-11/h3-6,8-9,15H,7,21H2,1-2H3/t15-/m0/s1
InChIKeyRFAURAHQOJUZOE-HNNXBMFYSA-N
MW361.42 g/mol
LogP3.42
Rot. Bonds4

About (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide

(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide (PubChem CID 122641785) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide
PubChem CID122641785
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide
SMILESCc1nc2cc(N(C)C(=O)[C@@H](N)Cc3cc(F)cc(F)c3)ccc2s1
InChIInChI=1S/C18H17F2N3OS/c1-10-22-16-9-14(3-4-17(16)25-10)23(2)18(24)15(21)7-11-5-12(19)8-13(20)6-11/h3-6,8-9,15H,7,21H2,1-2H3/t15-/m0/s1
InChIKeyRFAURAHQOJUZOE-HNNXBMFYSA-N
XLogP3.42
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide (CID 122641785) is (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide is Cc1nc2cc(N(C)C(=O)[C@@H](N)Cc3cc(F)cc(F)c3)ccc2s1.
What is the InChIKey of (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide?
The InChIKey is RFAURAHQOJUZOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-10-22-16-9-14(3-4-17(16)25-10)23(2)18(24)15(21)7-11-5-12(19)8-13(20)6-11/h3-6,8-9,15H,7,21H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide?
(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide has a molecular weight of 361.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide is sourced from PubChem (CID 122641785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).