N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

C26H31N5O5S2 — CID 122681517

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(N4CCCC4)nc3)ccc2s1
InChIInChI=1S/C26H31N5O5S2/c1-36-12-13-38(34,35)24(25(33)28-16-23(32)29-19-6-7-19)26-30-20-14-17(4-8-21(20)37-26)18-5-9-22(27-15-18)31-10-2-3-11-31/h4-5,8-9,14-15,19,24H,2-3,6-7,10-13,16H2,1H3,(H,28,33)(H,29,32)
InChIKeyDKTSYZODRJDYNX-UHFFFAOYSA-N
MW557.70 g/mol
LogP2.46
Rot. Bonds11

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122681517) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID122681517
Molecular FormulaC26H31N5O5S2
Molecular Weight557.70 g/mol
Exact Mass557.18
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(N4CCCC4)nc3)ccc2s1
InChIInChI=1S/C26H31N5O5S2/c1-36-12-13-38(34,35)24(25(33)28-16-23(32)29-19-6-7-19)26-30-20-14-17(4-8-21(20)37-26)18-5-9-22(27-15-18)31-10-2-3-11-31/h4-5,8-9,14-15,19,24H,2-3,6-7,10-13,16H2,1H3,(H,28,33)(H,29,32)
InChIKeyDKTSYZODRJDYNX-UHFFFAOYSA-N
XLogP2.46
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (CID 122681517) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(N4CCCC4)nc3)ccc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is DKTSYZODRJDYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-36-12-13-38(34,35)24(25(33)28-16-23(32)29-19-6-7-19)26-30-20-14-17(4-8-21(20)37-26)18-5-9-22(27-15-18)31-10-2-3-11-31/h4-5,8-9,14-15,19,24H,2-3,6-7,10-13,16H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 557.70 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122681517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).