N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

C21H21N3O4S2 — CID 137375044

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H21N3O4S2/c1-30(27,28)19(20(26)22-12-18(25)23-15-8-9-15)21-24-16-10-7-14(11-17(16)29-21)13-5-3-2-4-6-13/h2-7,10-11,15,19H,8-9,12H2,1H3,(H,22,26)(H,23,25)
InChIKeyGHCPCACIMXRWEZ-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.44
Rot. Bonds7

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 137375044) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID137375044
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H21N3O4S2/c1-30(27,28)19(20(26)22-12-18(25)23-15-8-9-15)21-24-16-10-7-14(11-17(16)29-21)13-5-3-2-4-6-13/h2-7,10-11,15,19H,8-9,12H2,1H3,(H,22,26)(H,23,25)
InChIKeyGHCPCACIMXRWEZ-UHFFFAOYSA-N
XLogP2.44
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 137375044) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is GHCPCACIMXRWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-30(27,28)19(20(26)22-12-18(25)23-15-8-9-15)21-24-16-10-7-14(11-17(16)29-21)13-5-3-2-4-6-13/h2-7,10-11,15,19H,8-9,12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 137375044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).