N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide

C26H25N3O2S — CID 170158537

IUPACN-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide
SMILESCC#Cc1nsc2cc(N3C(=O)C(C)(C)[C@H](C4(NC=O)CC4)[C@@H]3c3ccccc3)ccc12
InChIInChI=1S/C26H25N3O2S/c1-4-8-20-19-12-11-18(15-21(19)32-28-20)29-22(17-9-6-5-7-10-17)23(25(2,3)24(29)31)26(13-14-26)27-16-30/h5-7,9-12,15-16,22-23H,13-14H2,1-3H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyZCXLFHNTSQNQDC-XZOQPEGZSA-N
MW443.57 g/mol
LogP4.68
Rot. Bonds5

About N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide

N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide (PubChem CID 170158537) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide.

Molecular Properties

Compound NameN-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide
PubChem CID170158537
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide
SMILESCC#Cc1nsc2cc(N3C(=O)C(C)(C)[C@H](C4(NC=O)CC4)[C@@H]3c3ccccc3)ccc12
InChIInChI=1S/C26H25N3O2S/c1-4-8-20-19-12-11-18(15-21(19)32-28-20)29-22(17-9-6-5-7-10-17)23(25(2,3)24(29)31)26(13-14-26)27-16-30/h5-7,9-12,15-16,22-23H,13-14H2,1-3H3,(H,27,30)/t22-,23+/m0/s1
InChIKeyZCXLFHNTSQNQDC-XZOQPEGZSA-N
XLogP4.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide?
The IUPAC name of N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide (CID 170158537) is N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide.
What is the SMILES notation for N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide?
The canonical SMILES for N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide is CC#Cc1nsc2cc(N3C(=O)C(C)(C)[C@H](C4(NC=O)CC4)[C@@H]3c3ccccc3)ccc12.
What is the InChIKey of N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide?
The InChIKey is ZCXLFHNTSQNQDC-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-4-8-20-19-12-11-18(15-21(19)32-28-20)29-22(17-9-6-5-7-10-17)23(25(2,3)24(29)31)26(13-14-26)27-16-30/h5-7,9-12,15-16,22-23H,13-14H2,1-3H3,(H,27,30)/t22-,23+/m0/s1.
What are the key properties of N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide?
N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide has a molecular weight of 443.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide is sourced from PubChem (CID 170158537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).