5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide

C20H25ClFN7OS — CID 123992969

IUPAC5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2cc(Cl)ccc2F)sc1N)/C(=N\C)N1CCCC(N)CC1
InChIInChI=1S/C20H25ClFN7OS/c1-26-18(29-7-2-3-12(24)6-8-29)15(10-23)27-19(30)16-17(25)31-20(28-16)13-9-11(21)4-5-14(13)22/h4-5,9-10,12,15,23H,2-3,6-8,24-25H2,1H3,(H,27,30)/b23-10+,26-18+
InChIKeyJEGKFCMSIOUCJX-DPBRKNGDSA-N
MW465.99 g/mol
LogP2.77
Rot. Bonds5

About 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 123992969) has the molecular formula C20H25ClFN7OS and a molecular weight of 465.99 g/mol. Its IUPAC name is 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID123992969
Molecular FormulaC20H25ClFN7OS
Molecular Weight465.99 g/mol
Exact Mass465.15
IUPAC Name5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2cc(Cl)ccc2F)sc1N)/C(=N\C)N1CCCC(N)CC1
InChIInChI=1S/C20H25ClFN7OS/c1-26-18(29-7-2-3-12(24)6-8-29)15(10-23)27-19(30)16-17(25)31-20(28-16)13-9-11(21)4-5-14(13)22/h4-5,9-10,12,15,23H,2-3,6-8,24-25H2,1H3,(H,27,30)/b23-10+,26-18+
InChIKeyJEGKFCMSIOUCJX-DPBRKNGDSA-N
XLogP2.77
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 52.77
H-Bond Donors ≤ 54
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 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 123992969) is 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide is [H]/N=C/C(NC(=O)c1nc(-c2cc(Cl)ccc2F)sc1N)/C(=N\C)N1CCCC(N)CC1.
What is the InChIKey of 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JEGKFCMSIOUCJX-DPBRKNGDSA-N. The full InChI is InChI=1S/C20H25ClFN7OS/c1-26-18(29-7-2-3-12(24)6-8-29)15(10-23)27-19(30)16-17(25)31-20(28-16)13-9-11(21)4-5-14(13)22/h4-5,9-10,12,15,23H,2-3,6-8,24-25H2,1H3,(H,27,30)/b23-10+,26-18+.
What are the key properties of 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(4-aminoazepan-1-yl)-3-imino-1-methyliminopropan-2-yl]-2-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123992969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).