N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide

C18H32N6OS — CID 119156926

IUPACN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C18H32N6OS/c1-15-11-16(21-25-15)12-23-6-8-24(9-7-23)17(19-2)20-13-18(22(3)4)5-10-26-14-18/h11H,5-10,12-14H2,1-4H3,(H,19,20)
InChIKeyNAQFKOJBFZGOHN-UHFFFAOYSA-N
MW380.56 g/mol
LogP1.11
Rot. Bonds5

About N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide

N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 119156926) has the molecular formula C18H32N6OS and a molecular weight of 380.56 g/mol. Its IUPAC name is N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID119156926
Molecular FormulaC18H32N6OS
Molecular Weight380.56 g/mol
Exact Mass380.24
IUPAC NameN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C18H32N6OS/c1-15-11-16(21-25-15)12-23-6-8-24(9-7-23)17(19-2)20-13-18(22(3)4)5-10-26-14-18/h11H,5-10,12-14H2,1-4H3,(H,19,20)
InChIKeyNAQFKOJBFZGOHN-UHFFFAOYSA-N
XLogP1.11
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 119156914
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119156780
2,2-dimethyl-N-[2-[[N-methyl-C-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111378618
N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111518385
(1-aminocyclopropyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 119835162
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119160379
N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378558
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111984955
(1-hydroxycyclopentyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 110907005
N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111378583
N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111518397
3-amino-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119835222

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide (CID 119156926) is N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1(N(C)C)CCSC1)N1CCN(Cc2cc(C)on2)CC1.
What is the InChIKey of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is NAQFKOJBFZGOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6OS/c1-15-11-16(21-25-15)12-23-6-8-24(9-7-23)17(19-2)20-13-18(22(3)4)5-10-26-14-18/h11H,5-10,12-14H2,1-4H3,(H,19,20).
What are the key properties of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 380.56 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119156926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).