trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C22H17N3OS — CID 72544615

IUPACtrans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cccnc3)cc2s1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H17N3OS/c26-21(18-12-17(18)14-5-2-1-3-6-14)25-22-24-19-9-8-15(11-20(19)27-22)16-7-4-10-23-13-16/h1-11,13,17-18H,12H2,(H,24,25,26)/t17-,18+/m1/s1
InChIKeyRNUSCQGPUILDPO-MSOLQXFVSA-N
MW371.47 g/mol
LogP5.10
Rot. Bonds4

About trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 72544615) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID72544615
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Nametrans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cccnc3)cc2s1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C22H17N3OS/c26-21(18-12-17(18)14-5-2-1-3-6-14)25-22-24-19-9-8-15(11-20(19)27-22)16-7-4-10-23-13-16/h1-11,13,17-18H,12H2,(H,24,25,26)/t17-,18+/m1/s1
InChIKeyRNUSCQGPUILDPO-MSOLQXFVSA-N
XLogP5.10
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 72544615) is trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(-c3cccnc3)cc2s1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is RNUSCQGPUILDPO-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-21(18-12-17(18)14-5-2-1-3-6-14)25-22-24-19-9-8-15(11-20(19)27-22)16-7-4-10-23-13-16/h1-11,13,17-18H,12H2,(H,24,25,26)/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 72544615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).