3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide

C14H23N3OS — CID 99853764

IUPAC3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide
SMILESCCc1nc2c(s1)[C@@H](NCC(C)(C)C(N)=O)CCC2
InChIInChI=1S/C14H23N3OS/c1-4-11-17-10-7-5-6-9(12(10)19-11)16-8-14(2,3)13(15)18/h9,16H,4-8H2,1-3H3,(H2,15,18)/t9-/m0/s1
InChIKeyQPDDHMMPQGBCJA-VIFPVBQESA-N
MW281.43 g/mol
LogP2.18
Rot. Bonds5

About 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide

3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide (PubChem CID 99853764) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide
PubChem CID99853764
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide
SMILESCCc1nc2c(s1)[C@@H](NCC(C)(C)C(N)=O)CCC2
InChIInChI=1S/C14H23N3OS/c1-4-11-17-10-7-5-6-9(12(10)19-11)16-8-14(2,3)13(15)18/h9,16H,4-8H2,1-3H3,(H2,15,18)/t9-/m0/s1
InChIKeyQPDDHMMPQGBCJA-VIFPVBQESA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide (CID 99853764) is 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide is CCc1nc2c(s1)[C@@H](NCC(C)(C)C(N)=O)CCC2.
What is the InChIKey of 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide?
The InChIKey is QPDDHMMPQGBCJA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23N3OS/c1-4-11-17-10-7-5-6-9(12(10)19-11)16-8-14(2,3)13(15)18/h9,16H,4-8H2,1-3H3,(H2,15,18)/t9-/m0/s1.
What are the key properties of 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide?
3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide has a molecular weight of 281.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 99853764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).