N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

C21H32N3O4S+ — CID 9027639

IUPACN-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H31N3O4S/c25-20-7-5-17(6-8-20)23-12-10-22(11-13-23)15-21(26)24(18-3-1-2-4-18)19-9-14-29(27,28)16-19/h5-8,18-19,25H,1-4,9-16H2/p+1/t19-/m0/s1
InChIKeyHVLIZINTJUGNAE-IBGZPJMESA-O
MW422.57 g/mol
LogP0.06
Rot. Bonds5

About N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9027639) has the molecular formula C21H32N3O4S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9027639
Molecular FormulaC21H32N3O4S+
Molecular Weight422.57 g/mol
Exact Mass422.21
IUPAC NameN-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H31N3O4S/c25-20-7-5-17(6-8-20)23-12-10-22(11-13-23)15-21(26)24(18-3-1-2-4-18)19-9-14-29(27,28)16-19/h5-8,18-19,25H,1-4,9-16H2/p+1/t19-/m0/s1
InChIKeyHVLIZINTJUGNAE-IBGZPJMESA-O
XLogP0.06
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 9027639) is N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is HVLIZINTJUGNAE-IBGZPJMESA-O. The full InChI is InChI=1S/C21H31N3O4S/c25-20-7-5-17(6-8-20)23-12-10-22(11-13-23)15-21(26)24(18-3-1-2-4-18)19-9-14-29(27,28)16-19/h5-8,18-19,25H,1-4,9-16H2/p+1/t19-/m0/s1.
What are the key properties of N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9027639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).