N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide

C19H23N5O4S2 — CID 56586770

IUPACN-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
SMILESNC(=O)CCSc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C19H23N5O4S2/c20-18(25)7-13-29-17-6-2-1-5-16(17)22-19(26)23-9-11-24(12-10-23)30(27,28)15-4-3-8-21-14-15/h1-6,8,14H,7,9-13H2,(H2,20,25)(H,22,26)
InChIKeyVFIGIOJTENEXEH-UHFFFAOYSA-N
MW449.56 g/mol
LogP1.59
Rot. Bonds7

About N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide

N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide (PubChem CID 56586770) has the molecular formula C19H23N5O4S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
PubChem CID56586770
Molecular FormulaC19H23N5O4S2
Molecular Weight449.56 g/mol
Exact Mass449.12
IUPAC NameN-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
SMILESNC(=O)CCSc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C19H23N5O4S2/c20-18(25)7-13-29-17-6-2-1-5-16(17)22-19(26)23-9-11-24(12-10-23)30(27,28)15-4-3-8-21-14-15/h1-6,8,14H,7,9-13H2,(H2,20,25)(H,22,26)
InChIKeyVFIGIOJTENEXEH-UHFFFAOYSA-N
XLogP1.59
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-phenylsulfanylethyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 34704038
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 56557256
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
N-[4-[(S)-methylsulfinyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 95786560
N-(3-morpholin-4-ylsulfonylphenyl)-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 55697164
4-pyridin-3-ylsulfonyl-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583931
N-(2-methylphenyl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 39010289
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 55697525
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pent-4-enamide
CID 90521514

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide (CID 56586770) is N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide is NC(=O)CCSc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
The InChIKey is VFIGIOJTENEXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S2/c20-18(25)7-13-29-17-6-2-1-5-16(17)22-19(26)23-9-11-24(12-10-23)30(27,28)15-4-3-8-21-14-15/h1-6,8,14H,7,9-13H2,(H2,20,25)(H,22,26).
What are the key properties of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide?
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 56586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).