N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C25H27N5O2S — CID 45375859

IUPACN-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C25H27N5O2S/c1-30(2)9-3-8-26-24(31)17-5-7-22-18(10-17)11-19(15-32-22)25-29-21-6-4-16(12-23(21)33-25)20-13-27-28-14-20/h4-7,10,12-14,19H,3,8-9,11,15H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyMUVYYVZAJFICKR-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.09
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 45375859) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID45375859
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C25H27N5O2S/c1-30(2)9-3-8-26-24(31)17-5-7-22-18(10-17)11-19(15-32-22)25-29-21-6-4-16(12-23(21)33-25)20-13-27-28-14-20/h4-7,10,12-14,19H,3,8-9,11,15H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyMUVYYVZAJFICKR-UHFFFAOYSA-N
XLogP4.09
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 45375859) is N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is MUVYYVZAJFICKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-30(2)9-3-8-26-24(31)17-5-7-22-18(10-17)11-19(15-32-22)25-29-21-6-4-16(12-23(21)33-25)20-13-27-28-14-20/h4-7,10,12-14,19H,3,8-9,11,15H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 45375859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).