N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C19H29N7S2 — CID 111808278

IUPACN'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1nc(CN2CCC(C/N=C(\N)N3CCN(c4nccs4)CC3)CC2)cs1
InChIInChI=1S/C19H29N7S2/c1-15-23-17(14-28-15)13-24-5-2-16(3-6-24)12-22-18(20)25-7-9-26(10-8-25)19-21-4-11-27-19/h4,11,14,16H,2-3,5-10,12-13H2,1H3,(H2,20,22)
InChIKeyLGWVYCIOQMLRMJ-UHFFFAOYSA-N
MW419.62 g/mol
LogP2.26
Rot. Bonds5

About N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111808278) has the molecular formula C19H29N7S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111808278
Molecular FormulaC19H29N7S2
Molecular Weight419.62 g/mol
Exact Mass419.19
IUPAC NameN'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1nc(CN2CCC(C/N=C(\N)N3CCN(c4nccs4)CC3)CC2)cs1
InChIInChI=1S/C19H29N7S2/c1-15-23-17(14-28-15)13-24-5-2-16(3-6-24)12-22-18(20)25-7-9-26(10-8-25)19-21-4-11-27-19/h4,11,14,16H,2-3,5-10,12-13H2,1H3,(H2,20,22)
InChIKeyLGWVYCIOQMLRMJ-UHFFFAOYSA-N
XLogP2.26
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111808278) is N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is Cc1nc(CN2CCC(C/N=C(\N)N3CCN(c4nccs4)CC3)CC2)cs1.
What is the InChIKey of N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is LGWVYCIOQMLRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7S2/c1-15-23-17(14-28-15)13-24-5-2-16(3-6-24)12-22-18(20)25-7-9-26(10-8-25)19-21-4-11-27-19/h4,11,14,16H,2-3,5-10,12-13H2,1H3,(H2,20,22).
What are the key properties of N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 419.62 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111808278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).