(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C23H28N4O3S — CID 58570206

IUPAC(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc(NCC2CC2)nc(NC2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H28N4O3S/c1-12-8-18(24-10-13-6-7-13)27-22(25-16-9-14(11-28)20(29)21(16)30)19(12)23-26-15-4-2-3-5-17(15)31-23/h2-5,8,13-14,16,20-21,28-30H,6-7,9-11H2,1H3,(H2,24,25,27)/t14-,16?,20-,21+/m1/s1
InChIKeyFBSIVHKELXAXTQ-DYBPTEEXSA-N
MW440.57 g/mol
LogP3.00
Rot. Bonds7

About (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570206) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570206
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc(NCC2CC2)nc(NC2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H28N4O3S/c1-12-8-18(24-10-13-6-7-13)27-22(25-16-9-14(11-28)20(29)21(16)30)19(12)23-26-15-4-2-3-5-17(15)31-23/h2-5,8,13-14,16,20-21,28-30H,6-7,9-11H2,1H3,(H2,24,25,27)/t14-,16?,20-,21+/m1/s1
InChIKeyFBSIVHKELXAXTQ-DYBPTEEXSA-N
XLogP3.00
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570206) is (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1cc(NCC2CC2)nc(NC2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is FBSIVHKELXAXTQ-DYBPTEEXSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-12-8-18(24-10-13-6-7-13)27-22(25-16-9-14(11-28)20(29)21(16)30)19(12)23-26-15-4-2-3-5-17(15)31-23/h2-5,8,13-14,16,20-21,28-30H,6-7,9-11H2,1H3,(H2,24,25,27)/t14-,16?,20-,21+/m1/s1.
What are the key properties of (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 440.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).