trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C25H24N4OS — CID 71777716

IUPACtrans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESCN(C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1
InChIInChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1
InChIKeyPGABPPHMLFSKKA-RTWAWAEBSA-N
MW428.56 g/mol
LogP5.16
Rot. Bonds6

About trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 71777716) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID71777716
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Nametrans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESCN(C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1
InChIInChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1
InChIKeyPGABPPHMLFSKKA-RTWAWAEBSA-N
XLogP5.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 71777716) is trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is CN(C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is PGABPPHMLFSKKA-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71777716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).