trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide

C24H21N3O3S — CID 72544617

IUPACtrans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cncc(CO)c4)cc3s2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-18-5-2-15(3-6-18)19-10-20(19)23(29)27-24-26-21-7-4-16(9-22(21)31-24)17-8-14(13-28)11-25-12-17/h2-9,11-12,19-20,28H,10,13H2,1H3,(H,26,27,29)/t19-,20+/m1/s1
InChIKeyPAOHWKCHWPLLOX-UXHICEINSA-N
MW431.52 g/mol
LogP4.60
Rot. Bonds6

About trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 72544617) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID72544617
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Nametrans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cncc(CO)c4)cc3s2)cc1
InChIInChI=1S/C24H21N3O3S/c1-30-18-5-2-15(3-6-18)19-10-20(19)23(29)27-24-26-21-7-4-16(9-22(21)31-24)17-8-14(13-28)11-25-12-17/h2-9,11-12,19-20,28H,10,13H2,1H3,(H,26,27,29)/t19-,20+/m1/s1
InChIKeyPAOHWKCHWPLLOX-UXHICEINSA-N
XLogP4.60
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide (CID 72544617) is trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cncc(CO)c4)cc3s2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is PAOHWKCHWPLLOX-UXHICEINSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-30-18-5-2-15(3-6-18)19-10-20(19)23(29)27-24-26-21-7-4-16(9-22(21)31-24)17-8-14(13-28)11-25-12-17/h2-9,11-12,19-20,28H,10,13H2,1H3,(H,26,27,29)/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[6-[5-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 72544617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).