N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

C19H25N5OS2 — CID 142858740

IUPACN'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)SC(NCCN1CCCOCC1)N2)c1cccs1
InChIInChI=1S/C19H25N5OS2/c20-18(16-3-1-12-26-16)22-14-4-5-15-17(13-14)27-19(23-15)21-6-8-24-7-2-10-25-11-9-24/h1,3-5,12-13,19,21,23H,2,6-11H2,(H2,20,22)
InChIKeyVYUCCPDYURICDV-UHFFFAOYSA-N
MW403.58 g/mol
LogP2.90
Rot. Bonds6

About N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (PubChem CID 142858740) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
PubChem CID142858740
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC NameN'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)SC(NCCN1CCCOCC1)N2)c1cccs1
InChIInChI=1S/C19H25N5OS2/c20-18(16-3-1-12-26-16)22-14-4-5-15-17(13-14)27-19(23-15)21-6-8-24-7-2-10-25-11-9-24/h1,3-5,12-13,19,21,23H,2,6-11H2,(H2,20,22)
InChIKeyVYUCCPDYURICDV-UHFFFAOYSA-N
XLogP2.90
TPSA74.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 52.90
H-Bond Donors ≤ 53
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'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (CID 142858740) is N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is N/C(=N\c1ccc2c(c1)SC(NCCN1CCCOCC1)N2)c1cccs1.
What is the InChIKey of N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The InChIKey is VYUCCPDYURICDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS2/c20-18(16-3-1-12-26-16)22-14-4-5-15-17(13-14)27-19(23-15)21-6-8-24-7-2-10-25-11-9-24/h1,3-5,12-13,19,21,23H,2,6-11H2,(H2,20,22).
What are the key properties of N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide has a molecular weight of 403.58 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(1,4-oxazepan-4-yl)ethylamino]-2,3-dihydro-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 142858740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).