N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide

C18H21N7O3S2 — CID 4845652

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N7O3S2/c1-2-8-24(12(26)10-29-18-23-22-16(20)30-18)13-14(19)25(17(28)21-15(13)27)9-11-6-4-3-5-7-11/h3-7H,2,8-10,19H2,1H3,(H2,20,22)(H,21,27,28)
InChIKeyBLHOWUKAOHGSNI-UHFFFAOYSA-N
MW447.55 g/mol
LogP1.14
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide (PubChem CID 4845652) has the molecular formula C18H21N7O3S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
PubChem CID4845652
Molecular FormulaC18H21N7O3S2
Molecular Weight447.55 g/mol
Exact Mass447.11
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N7O3S2/c1-2-8-24(12(26)10-29-18-23-22-16(20)30-18)13-14(19)25(17(28)21-15(13)27)9-11-6-4-3-5-7-11/h3-7H,2,8-10,19H2,1H3,(H2,20,22)(H,21,27,28)
InChIKeyBLHOWUKAOHGSNI-UHFFFAOYSA-N
XLogP1.14
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide (CID 4845652) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide is CCCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
The InChIKey is BLHOWUKAOHGSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S2/c1-2-8-24(12(26)10-29-18-23-22-16(20)30-18)13-14(19)25(17(28)21-15(13)27)9-11-6-4-3-5-7-11/h3-7H,2,8-10,19H2,1H3,(H2,20,22)(H,21,27,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide has a molecular weight of 447.55 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 4845652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).