N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide

C21H29N5O3S — CID 43066957

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)NCCN2CCN(c3ccccc3)CC2)no1
InChIInChI=1S/C21H29N5O3S/c1-16-14-19(24-29-16)23-21(28)17(2)30-15-20(27)22-8-9-25-10-12-26(13-11-25)18-6-4-3-5-7-18/h3-7,14,17H,8-13,15H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKeyJEWDUOWYYQXDDH-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.98
Rot. Bonds9

About N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide (PubChem CID 43066957) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide
PubChem CID43066957
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)NCCN2CCN(c3ccccc3)CC2)no1
InChIInChI=1S/C21H29N5O3S/c1-16-14-19(24-29-16)23-21(28)17(2)30-15-20(27)22-8-9-25-10-12-26(13-11-25)18-6-4-3-5-7-18/h3-7,14,17H,8-13,15H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKeyJEWDUOWYYQXDDH-UHFFFAOYSA-N
XLogP1.98
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 707006
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]acetamide
CID 43067045
2-[2-[3-(methylamino)propylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119434077
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide
CID 98690909
2-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119509355
2-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119529575
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-phenylhydrazinyl)ethyl]sulfanylpropanamide
CID 78774726
(2R)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40600148
(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9371844
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 9152457
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-piperidin-3-ylethylamino)ethyl]sulfanylpropanamide
CID 119559318

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide (CID 43066957) is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide is Cc1cc(NC(=O)C(C)SCC(=O)NCCN2CCN(c3ccccc3)CC2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide?
The InChIKey is JEWDUOWYYQXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-16-14-19(24-29-16)23-21(28)17(2)30-15-20(27)22-8-9-25-10-12-26(13-11-25)18-6-4-3-5-7-18/h3-7,14,17H,8-13,15H2,1-2H3,(H,22,27)(H,23,24,28).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide has a molecular weight of 431.56 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]sulfanylpropanamide is sourced from PubChem (CID 43066957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).