N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide

C27H28FN5O5S2 — CID 159295456

IUPACN-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2ccc3sc(C)nc3c2N2C[C@H](NS(C)(=O)=O)C[C@H]2CO)n1
InChIInChI=1S/C27H28FN5O5S2/c1-15-30-25-23(39-15)8-7-16(26(25)33-13-17(12-18(33)14-34)32-40(3,36)37)11-21(35)20-9-10-29-27(31-20)24-19(28)5-4-6-22(24)38-2/h4-10,17-18,32,34H,11-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyLAQSDGGCJONELK-MSOLQXFVSA-N
MW585.68 g/mol
LogP3.12
Rot. Bonds9

About N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide

N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 159295456) has the molecular formula C27H28FN5O5S2 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID159295456
Molecular FormulaC27H28FN5O5S2
Molecular Weight585.68 g/mol
Exact Mass585.15
IUPAC NameN-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2ccc3sc(C)nc3c2N2C[C@H](NS(C)(=O)=O)C[C@H]2CO)n1
InChIInChI=1S/C27H28FN5O5S2/c1-15-30-25-23(39-15)8-7-16(26(25)33-13-17(12-18(33)14-34)32-40(3,36)37)11-21(35)20-9-10-29-27(31-20)24-19(28)5-4-6-22(24)38-2/h4-10,17-18,32,34H,11-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyLAQSDGGCJONELK-MSOLQXFVSA-N
XLogP3.12
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide (CID 159295456) is N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide is COc1cccc(F)c1-c1nccc(C(=O)Cc2ccc3sc(C)nc3c2N2C[C@H](NS(C)(=O)=O)C[C@H]2CO)n1.
What is the InChIKey of N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is LAQSDGGCJONELK-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H28FN5O5S2/c1-15-30-25-23(39-15)8-7-16(26(25)33-13-17(12-18(33)14-34)32-40(3,36)37)11-21(35)20-9-10-29-27(31-20)24-19(28)5-4-6-22(24)38-2/h4-10,17-18,32,34H,11-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 585.68 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 159295456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).