2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C20H23N5O3S — CID 126466629

IUPAC2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C1CC(C(=O)NCc2cc(C3CC3)n[nH]2)Cc2nc(NC(=O)C3CCC3)sc21
InChIInChI=1S/C20H23N5O3S/c26-16-7-12(18(27)21-9-13-8-14(25-24-13)10-4-5-10)6-15-17(16)29-20(22-15)23-19(28)11-2-1-3-11/h8,10-12H,1-7,9H2,(H,21,27)(H,24,25)(H,22,23,28)
InChIKeyKMKMHJYTEWIWPN-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.54
Rot. Bonds6

About 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 126466629) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID126466629
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C1CC(C(=O)NCc2cc(C3CC3)n[nH]2)Cc2nc(NC(=O)C3CCC3)sc21
InChIInChI=1S/C20H23N5O3S/c26-16-7-12(18(27)21-9-13-8-14(25-24-13)10-4-5-10)6-15-17(16)29-20(22-15)23-19(28)11-2-1-3-11/h8,10-12H,1-7,9H2,(H,21,27)(H,24,25)(H,22,23,28)
InChIKeyKMKMHJYTEWIWPN-UHFFFAOYSA-N
XLogP2.54
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 126466629) is 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is O=C1CC(C(=O)NCc2cc(C3CC3)n[nH]2)Cc2nc(NC(=O)C3CCC3)sc21.
What is the InChIKey of 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is KMKMHJYTEWIWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c26-16-7-12(18(27)21-9-13-8-14(25-24-13)10-4-5-10)6-15-17(16)29-20(22-15)23-19(28)11-2-1-3-11/h8,10-12H,1-7,9H2,(H,21,27)(H,24,25)(H,22,23,28).
What are the key properties of 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonylamino)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 126466629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).