1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one

C14H21N5O2S — CID 125146659

IUPAC1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one
SMILESNC[C@H]1CCN(C(=O)Cc2csc(N3CCCNC3=O)n2)C1
InChIInChI=1S/C14H21N5O2S/c15-7-10-2-5-18(8-10)12(20)6-11-9-22-14(17-11)19-4-1-3-16-13(19)21/h9-10H,1-8,15H2,(H,16,21)/t10-/m1/s1
InChIKeyNMCKROZHUNEZJE-SNVBAGLBSA-N
MW323.42 g/mol
LogP0.41
Rot. Bonds4

About 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one

1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one (PubChem CID 125146659) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one
PubChem CID125146659
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one
SMILESNC[C@H]1CCN(C(=O)Cc2csc(N3CCCNC3=O)n2)C1
InChIInChI=1S/C14H21N5O2S/c15-7-10-2-5-18(8-10)12(20)6-11-9-22-14(17-11)19-4-1-3-16-13(19)21/h9-10H,1-8,15H2,(H,16,21)/t10-/m1/s1
InChIKeyNMCKROZHUNEZJE-SNVBAGLBSA-N
XLogP0.41
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
CID 94111290
1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
CID 56812990
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CID 75468883
1-[4-[2-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-1,3-thiazol-2-yl]imidazolidin-2-one
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1-[4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
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CID 119467711
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CID 55779179
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]acetamide
CID 86934117

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one (CID 125146659) is 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one is NC[C@H]1CCN(C(=O)Cc2csc(N3CCCNC3=O)n2)C1.
What is the InChIKey of 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
The InChIKey is NMCKROZHUNEZJE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21N5O2S/c15-7-10-2-5-18(8-10)12(20)6-11-9-22-14(17-11)19-4-1-3-16-13(19)21/h9-10H,1-8,15H2,(H,16,21)/t10-/m1/s1.
What are the key properties of 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one has a molecular weight of 323.42 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 125146659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).