[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate

C22H23N5O3S2 — CID 144998436

IUPAC[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate
SMILESCSc1cn(-c2ncc(-c3nc(C)cs3)cn2)c2cc(C(=O)N3CCOCC3)ccc12.O
InChIInChI=1S/C22H21N5O2S2.H2O/c1-14-13-31-20(25-14)16-10-23-22(24-11-16)27-12-19(30-2)17-4-3-15(9-18(17)27)21(28)26-5-7-29-8-6-26;/h3-4,9-13H,5-8H2,1-2H3;1H2
InChIKeyLLOJRQUDKYVEOL-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.22
Rot. Bonds4

About [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate

[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate (PubChem CID 144998436) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate.

Molecular Properties

Compound Name[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate
PubChem CID144998436
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate
SMILESCSc1cn(-c2ncc(-c3nc(C)cs3)cn2)c2cc(C(=O)N3CCOCC3)ccc12.O
InChIInChI=1S/C22H21N5O2S2.H2O/c1-14-13-31-20(25-14)16-10-23-22(24-11-16)27-12-19(30-2)17-4-3-15(9-18(17)27)21(28)26-5-7-29-8-6-26;/h3-4,9-13H,5-8H2,1-2H3;1H2
InChIKeyLLOJRQUDKYVEOL-UHFFFAOYSA-N
XLogP3.22
TPSA104.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate?
The IUPAC name of [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate (CID 144998436) is [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate.
What is the SMILES notation for [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate?
The canonical SMILES for [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate is CSc1cn(-c2ncc(-c3nc(C)cs3)cn2)c2cc(C(=O)N3CCOCC3)ccc12.O.
What is the InChIKey of [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate?
The InChIKey is LLOJRQUDKYVEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2.H2O/c1-14-13-31-20(25-14)16-10-23-22(24-11-16)27-12-19(30-2)17-4-3-15(9-18(17)27)21(28)26-5-7-29-8-6-26;/h3-4,9-13H,5-8H2,1-2H3;1H2.
What are the key properties of [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate?
[3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate has a molecular weight of 469.59 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfanyl-1-[5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]indol-6-yl]-morpholin-4-ylmethanone;hydrate is sourced from PubChem (CID 144998436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).