N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

C25H29FN4O4S2 — CID 137374922

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
SMILESCC(C)c1ccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)C(C)C)sc3cc2F)cn1
InChIInChI=1S/C25H29FN4O4S2/c1-13(2)19-8-5-15(11-27-19)17-9-20-21(10-18(17)26)35-25(30-20)23(36(33,34)14(3)4)24(32)28-12-22(31)29-16-6-7-16/h5,8-11,13-14,16,23H,6-7,12H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyIESQAJAPGAMALW-UHFFFAOYSA-N
MW532.66 g/mol
LogP3.88
Rot. Bonds9

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (PubChem CID 137374922) has the molecular formula C25H29FN4O4S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
PubChem CID137374922
Molecular FormulaC25H29FN4O4S2
Molecular Weight532.66 g/mol
Exact Mass532.16
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
SMILESCC(C)c1ccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)C(C)C)sc3cc2F)cn1
InChIInChI=1S/C25H29FN4O4S2/c1-13(2)19-8-5-15(11-27-19)17-9-20-21(10-18(17)26)35-25(30-20)23(36(33,34)14(3)4)24(32)28-12-22(31)29-16-6-7-16/h5,8-11,13-14,16,23H,6-7,12H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyIESQAJAPGAMALW-UHFFFAOYSA-N
XLogP3.88
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (CID 137374922) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is CC(C)c1ccc(-c2cc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)C(C)C)sc3cc2F)cn1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?
The InChIKey is IESQAJAPGAMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S2/c1-13(2)19-8-5-15(11-27-19)17-9-20-21(10-18(17)26)35-25(30-20)23(36(33,34)14(3)4)24(32)28-12-22(31)29-16-6-7-16/h5,8-11,13-14,16,23H,6-7,12H2,1-4H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide has a molecular weight of 532.66 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(6-propan-2-yl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 137374922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).