N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide

C20H26N6O3S3 — CID 73292701

IUPACN-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide
SMILESCCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
InChIKeyULNBDBXWVRBZMV-UHFFFAOYSA-N
MW494.67 g/mol
LogP2.94
Rot. Bonds11

About N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide

N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide (PubChem CID 73292701) has the molecular formula C20H26N6O3S3 and a molecular weight of 494.67 g/mol. Its IUPAC name is N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide
PubChem CID73292701
Molecular FormulaC20H26N6O3S3
Molecular Weight494.67 g/mol
Exact Mass494.12
IUPAC NameN-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide
SMILESCCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)
InChIKeyULNBDBXWVRBZMV-UHFFFAOYSA-N
XLogP2.94
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide (CID 73292701) is N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide is CCCc1sc(-c2cccc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide?
The InChIKey is ULNBDBXWVRBZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26).
What are the key properties of N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide?
N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 494.67 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 73292701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).