N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C21H23N5O3S2 — CID 58656370

IUPACN-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSCCn2c(=O)cc(Nc3ccc4c(c3)CCC4)[nH]c2=O)cs1
InChIInChI=1S/C21H23N5O3S2/c1-13(27)22-20-24-17(12-31-20)11-30-8-7-26-19(28)10-18(25-21(26)29)23-16-6-5-14-3-2-4-15(14)9-16/h5-6,9-10,12,23H,2-4,7-8,11H2,1H3,(H,25,29)(H,22,24,27)
InChIKeyQEISMVBGWQRURC-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.12
Rot. Bonds8

About N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 58656370) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID58656370
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC NameN-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSCCn2c(=O)cc(Nc3ccc4c(c3)CCC4)[nH]c2=O)cs1
InChIInChI=1S/C21H23N5O3S2/c1-13(27)22-20-24-17(12-31-20)11-30-8-7-26-19(28)10-18(25-21(26)29)23-16-6-5-14-3-2-4-15(14)9-16/h5-6,9-10,12,23H,2-4,7-8,11H2,1H3,(H,25,29)(H,22,24,27)
InChIKeyQEISMVBGWQRURC-UHFFFAOYSA-N
XLogP3.12
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 58656370) is N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CSCCn2c(=O)cc(Nc3ccc4c(c3)CCC4)[nH]c2=O)cs1.
What is the InChIKey of N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QEISMVBGWQRURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-13(27)22-20-24-17(12-31-20)11-30-8-7-26-19(28)10-18(25-21(26)29)23-16-6-5-14-3-2-4-15(14)9-16/h5-6,9-10,12,23H,2-4,7-8,11H2,1H3,(H,25,29)(H,22,24,27).
What are the key properties of N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 58656370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).