(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide

C21H33N3O2S — CID 7447466

IUPAC(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1
InChIInChI=1S/C21H33N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h13-17H,3-12H2,1-2H3,(H,23,25)(H,22,24,26)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyCOKJZPXBVOPLNJ-HQHQJUQOSA-N
MW391.58 g/mol
LogP3.34
Rot. Bonds6

About (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide

(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide (PubChem CID 7447466) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide
PubChem CID7447466
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1
InChIInChI=1S/C21H33N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h13-17H,3-12H2,1-2H3,(H,23,25)(H,22,24,26)/t14?,15?,16?,17-,21?/m0/s1
InChIKeyCOKJZPXBVOPLNJ-HQHQJUQOSA-N
XLogP3.34
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide (CID 7447466) is (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide is CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1.
What is the InChIKey of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide?
The InChIKey is COKJZPXBVOPLNJ-HQHQJUQOSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h13-17H,3-12H2,1-2H3,(H,23,25)(H,22,24,26)/t14?,15?,16?,17-,21?/m0/s1.
What are the key properties of (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide?
(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide has a molecular weight of 391.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 7447466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).