3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

C16H21N7O3S — CID 91949685

IUPAC3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)s1
InChIInChI=1S/C16H21N7O3S/c1-8(2)7-11-20-21-15(27-11)19-10(24)6-5-9-17-12-13(18-9)22(3)16(26)23(4)14(12)25/h8H,5-7H2,1-4H3,(H,17,18)(H,19,21,24)
InChIKeySNCIFVLWCAQHFH-UHFFFAOYSA-N
MW391.46 g/mol
LogP0.58
Rot. Bonds6

About 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 91949685) has the molecular formula C16H21N7O3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID91949685
Molecular FormulaC16H21N7O3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)s1
InChIInChI=1S/C16H21N7O3S/c1-8(2)7-11-20-21-15(27-11)19-10(24)6-5-9-17-12-13(18-9)22(3)16(26)23(4)14(12)25/h8H,5-7H2,1-4H3,(H,17,18)(H,19,21,24)
InChIKeySNCIFVLWCAQHFH-UHFFFAOYSA-N
XLogP0.58
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 91949685) is 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)Cc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)s1.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is SNCIFVLWCAQHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3S/c1-8(2)7-11-20-21-15(27-11)19-10(24)6-5-9-17-12-13(18-9)22(3)16(26)23(4)14(12)25/h8H,5-7H2,1-4H3,(H,17,18)(H,19,21,24).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 391.46 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 91949685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).