N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H27N7O3S2 — CID 17441189

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCn1c(N)c(N(C(=O)CSc2n[nH]c(-c3cccs3)n2)C2CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N7O3S2/c1-2-3-10-27-17(22)16(19(30)24-21(27)31)28(13-7-4-5-8-13)15(29)12-33-20-23-18(25-26-20)14-9-6-11-32-14/h6,9,11,13H,2-5,7-8,10,12,22H2,1H3,(H,23,25,26)(H,24,30,31)
InChIKeyKJRKSKIDUVSIPX-UHFFFAOYSA-N
MW489.63 g/mol
LogP2.83
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17441189) has the molecular formula C21H27N7O3S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17441189
Molecular FormulaC21H27N7O3S2
Molecular Weight489.63 g/mol
Exact Mass489.16
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCn1c(N)c(N(C(=O)CSc2n[nH]c(-c3cccs3)n2)C2CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N7O3S2/c1-2-3-10-27-17(22)16(19(30)24-21(27)31)28(13-7-4-5-8-13)15(29)12-33-20-23-18(25-26-20)14-9-6-11-32-14/h6,9,11,13H,2-5,7-8,10,12,22H2,1H3,(H,23,25,26)(H,24,30,31)
InChIKeyKJRKSKIDUVSIPX-UHFFFAOYSA-N
XLogP2.83
TPSA142.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17441189) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCn1c(N)c(N(C(=O)CSc2n[nH]c(-c3cccs3)n2)C2CCCC2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KJRKSKIDUVSIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S2/c1-2-3-10-27-17(22)16(19(30)24-21(27)31)28(13-7-4-5-8-13)15(29)12-33-20-23-18(25-26-20)14-9-6-11-32-14/h6,9,11,13H,2-5,7-8,10,12,22H2,1H3,(H,23,25,26)(H,24,30,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 489.63 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17441189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).