N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide

C26H26N4O6S2 — CID 138374653

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CNC(=O)C(c1nc2ccc(-c3ccc(-c4ncco4)cc3)cc2s1)S(=O)(=O)CCCO)NC1CC1
InChIInChI=1S/C26H26N4O6S2/c31-11-1-13-38(34,35)23(24(33)28-15-22(32)29-19-7-8-19)26-30-20-9-6-18(14-21(20)37-26)16-2-4-17(5-3-16)25-27-10-12-36-25/h2-6,9-10,12,14,19,23,31H,1,7-8,11,13,15H2,(H,28,33)(H,29,32)
InChIKeyOETFXVHCNOFPKA-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.85
Rot. Bonds11

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138374653) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID138374653
Molecular FormulaC26H26N4O6S2
Molecular Weight554.65 g/mol
Exact Mass554.13
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CNC(=O)C(c1nc2ccc(-c3ccc(-c4ncco4)cc3)cc2s1)S(=O)(=O)CCCO)NC1CC1
InChIInChI=1S/C26H26N4O6S2/c31-11-1-13-38(34,35)23(24(33)28-15-22(32)29-19-7-8-19)26-30-20-9-6-18(14-21(20)37-26)16-2-4-17(5-3-16)25-27-10-12-36-25/h2-6,9-10,12,14,19,23,31H,1,7-8,11,13,15H2,(H,28,33)(H,29,32)
InChIKeyOETFXVHCNOFPKA-UHFFFAOYSA-N
XLogP2.85
TPSA151.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide (CID 138374653) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide is O=C(CNC(=O)C(c1nc2ccc(-c3ccc(-c4ncco4)cc3)cc2s1)S(=O)(=O)CCCO)NC1CC1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is OETFXVHCNOFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c31-11-1-13-38(34,35)23(24(33)28-15-22(32)29-19-7-8-19)26-30-20-9-6-18(14-21(20)37-26)16-2-4-17(5-3-16)25-27-10-12-36-25/h2-6,9-10,12,14,19,23,31H,1,7-8,11,13,15H2,(H,28,33)(H,29,32).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 554.65 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(3-hydroxypropylsulfonyl)-2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138374653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).