N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

C21H29N5O2S — CID 45230595

IUPACN-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C1CC1
InChIInChI=1S/C21H29N5O2S/c1-14-18(15(2)24(3)23-14)13-26(16-6-7-16)20(27)11-19-21(28)22-8-9-25(19)12-17-5-4-10-29-17/h4-5,10,16,19H,6-9,11-13H2,1-3H3,(H,22,28)
InChIKeyKYJVAYNYNNTYOC-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.98
Rot. Bonds7

About N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 45230595) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
PubChem CID45230595
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C1CC1
InChIInChI=1S/C21H29N5O2S/c1-14-18(15(2)24(3)23-14)13-26(16-6-7-16)20(27)11-19-21(28)22-8-9-25(19)12-17-5-4-10-29-17/h4-5,10,16,19H,6-9,11-13H2,1-3H3,(H,22,28)
InChIKeyKYJVAYNYNNTYOC-UHFFFAOYSA-N
XLogP1.98
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (CID 45230595) is N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)c(C)c1CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is KYJVAYNYNNTYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14-18(15(2)24(3)23-14)13-26(16-6-7-16)20(27)11-19-21(28)22-8-9-25(19)12-17-5-4-10-29-17/h4-5,10,16,19H,6-9,11-13H2,1-3H3,(H,22,28).
What are the key properties of N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 45230595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).