3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

C27H31N5OS2 — CID 134587537

IUPAC3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN[C@@H]2C
InChIInChI=1S/C27H31N5OS2/c1-4-16(2)29-14-10-23(33)32-27-24(20-9-13-30-17(3)25(20)35-27)26-31-21-15-19(5-6-22(21)34-26)18-7-11-28-12-8-18/h5-8,11-12,15-17,29-30H,4,9-10,13-14H2,1-3H3,(H,32,33)/t16-,17+/m0/s1
InChIKeyBMCPKFRPPANPHZ-DLBZAZTESA-N
MW505.71 g/mol
LogP6.01
Rot. Bonds8

About 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 134587537) has the molecular formula C27H31N5OS2 and a molecular weight of 505.71 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

Compound Name3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID134587537
Molecular FormulaC27H31N5OS2
Molecular Weight505.71 g/mol
Exact Mass505.20
IUPAC Name3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN[C@@H]2C
InChIInChI=1S/C27H31N5OS2/c1-4-16(2)29-14-10-23(33)32-27-24(20-9-13-30-17(3)25(20)35-27)26-31-21-15-19(5-6-22(21)34-26)18-7-11-28-12-8-18/h5-8,11-12,15-17,29-30H,4,9-10,13-14H2,1-3H3,(H,32,33)/t16-,17+/m0/s1
InChIKeyBMCPKFRPPANPHZ-DLBZAZTESA-N
XLogP6.01
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 134587537) is 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.
What is the SMILES notation for 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The canonical SMILES for 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN[C@@H]2C.
What is the InChIKey of 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is BMCPKFRPPANPHZ-DLBZAZTESA-N. The full InChI is InChI=1S/C27H31N5OS2/c1-4-16(2)29-14-10-23(33)32-27-24(20-9-13-30-17(3)25(20)35-27)26-31-21-15-19(5-6-22(21)34-26)18-7-11-28-12-8-18/h5-8,11-12,15-17,29-30H,4,9-10,13-14H2,1-3H3,(H,32,33)/t16-,17+/m0/s1.
What are the key properties of 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 505.71 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-butan-2-yl]amino]-N-[(7R)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 134587537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).