(2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine

C32H36N10OS3 — CID 154653661

IUPAC(2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(CSc4cnc(NC[C@H](C)CNc5nc6ccccc6s5)nc4)ccc3o2)nc1
InChIInChI=1S/C32H36N10OS3/c1-20(11-33-29-35-15-23(44-3)16-36-29)13-39-31-41-26-10-22(8-9-27(26)43-31)19-45-24-17-37-30(38-18-24)34-12-21(2)14-40-32-42-25-6-4-5-7-28(25)46-32/h4-10,15-18,20-21H,11-14,19H2,1-3H3,(H,39,41)(H,40,42)(H,33,35,36)(H,34,37,38)/t20-,21-/m0/s1
InChIKeyDSFCIOQGQISYCG-SFTDATJTSA-N
MW672.91 g/mol
LogP7.35
Rot. Bonds16

About (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine

(2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine (PubChem CID 154653661) has the molecular formula C32H36N10OS3 and a molecular weight of 672.91 g/mol. Its IUPAC name is (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound Name(2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
PubChem CID154653661
Molecular FormulaC32H36N10OS3
Molecular Weight672.91 g/mol
Exact Mass672.22
IUPAC Name(2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(CSc4cnc(NC[C@H](C)CNc5nc6ccccc6s5)nc4)ccc3o2)nc1
InChIInChI=1S/C32H36N10OS3/c1-20(11-33-29-35-15-23(44-3)16-36-29)13-39-31-41-26-10-22(8-9-27(26)43-31)19-45-24-17-37-30(38-18-24)34-12-21(2)14-40-32-42-25-6-4-5-7-28(25)46-32/h4-10,15-18,20-21H,11-14,19H2,1-3H3,(H,39,41)(H,40,42)(H,33,35,36)(H,34,37,38)/t20-,21-/m0/s1
InChIKeyDSFCIOQGQISYCG-SFTDATJTSA-N
XLogP7.35
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.91
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine (CID 154653661) is (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine is CSc1cnc(NC[C@H](C)CNc2nc3cc(CSc4cnc(NC[C@H](C)CNc5nc6ccccc6s5)nc4)ccc3o2)nc1.
What is the InChIKey of (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is DSFCIOQGQISYCG-SFTDATJTSA-N. The full InChI is InChI=1S/C32H36N10OS3/c1-20(11-33-29-35-15-23(44-3)16-36-29)13-39-31-41-26-10-22(8-9-27(26)43-31)19-45-24-17-37-30(38-18-24)34-12-21(2)14-40-32-42-25-6-4-5-7-28(25)46-32/h4-10,15-18,20-21H,11-14,19H2,1-3H3,(H,39,41)(H,40,42)(H,33,35,36)(H,34,37,38)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
(2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 672.91 g/mol, XLogP of 7.35, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[[2-[[(2S)-3-(1,3-benzothiazol-2-ylamino)-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,3-benzoxazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 154653661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).