N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide

C21H30N4OS — CID 100633586

IUPACN-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CSCCN2Cc2ccccc2)cnn1C(C)(C)C
InChIInChI=1S/C21H30N4OS/c1-16-19(13-23-25(16)21(2,3)4)20(26)22-12-18-15-27-11-10-24(18)14-17-8-6-5-7-9-17/h5-9,13,18H,10-12,14-15H2,1-4H3,(H,22,26)/t18-/m1/s1
InChIKeyCRMSRZKDCWZRNM-GOSISDBHSA-N
MW386.57 g/mol
LogP3.29
Rot. Bonds5

About N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide

N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide (PubChem CID 100633586) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
PubChem CID100633586
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CSCCN2Cc2ccccc2)cnn1C(C)(C)C
InChIInChI=1S/C21H30N4OS/c1-16-19(13-23-25(16)21(2,3)4)20(26)22-12-18-15-27-11-10-24(18)14-17-8-6-5-7-9-17/h5-9,13,18H,10-12,14-15H2,1-4H3,(H,22,26)/t18-/m1/s1
InChIKeyCRMSRZKDCWZRNM-GOSISDBHSA-N
XLogP3.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide
CID 100632762
N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide
CID 146083677
1-[(4-benzylthiomorpholin-3-yl)methyl]-3-(3-fluorocyclobutyl)urea
CID 146105641
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119643219
N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120513493
5-amino-N-[(1-benzylpiperidin-2-yl)methyl]-2-methylbenzamide
CID 120645194
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 110028208
1-tert-butyl-N-[(2R)-2-(ethylamino)propyl]-5-methylpyrazole-4-carboxamide
CID 120654519

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide (CID 100633586) is N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NC[C@@H]2CSCCN2Cc2ccccc2)cnn1C(C)(C)C.
What is the InChIKey of N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
The InChIKey is CRMSRZKDCWZRNM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-16-19(13-23-25(16)21(2,3)4)20(26)22-12-18-15-27-11-10-24(18)14-17-8-6-5-7-9-17/h5-9,13,18H,10-12,14-15H2,1-4H3,(H,22,26)/t18-/m1/s1.
What are the key properties of N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide has a molecular weight of 386.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 100633586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).