(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide

C23H22N4OS2 — CID 127028119

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1cc(C)nc(S[C@@H](C)C(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIInChI=1S/C23H22N4OS2/c1-14-11-15(2)26-23(25-14)29-16(3)21(28)27-22-24-13-19(30-22)12-18-9-6-8-17-7-4-5-10-20(17)18/h4-11,13,16H,12H2,1-3H3,(H,24,27,28)/t16-/m0/s1
InChIKeyZLECVWPNLZCGTD-INIZCTEOSA-N
MW434.59 g/mol
LogP5.41
Rot. Bonds6

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 127028119) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
PubChem CID127028119
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1cc(C)nc(S[C@@H](C)C(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIInChI=1S/C23H22N4OS2/c1-14-11-15(2)26-23(25-14)29-16(3)21(28)27-22-24-13-19(30-22)12-18-9-6-8-17-7-4-5-10-20(17)18/h4-11,13,16H,12H2,1-3H3,(H,24,27,28)/t16-/m0/s1
InChIKeyZLECVWPNLZCGTD-INIZCTEOSA-N
XLogP5.41
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide (CID 127028119) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide is Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is ZLECVWPNLZCGTD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-14-11-15(2)26-23(25-14)29-16(3)21(28)27-22-24-13-19(30-22)12-18-9-6-8-17-7-4-5-10-20(17)18/h4-11,13,16H,12H2,1-3H3,(H,24,27,28)/t16-/m0/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 434.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 127028119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).