4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C28H35N7O2S — CID 143483071

IUPAC4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(CN1CCOCC1)NC(=O)N1CC=C(c2cc3c(NC4=CC5SC=NC5C=C4)ccnc3[nH]2)CC1
InChIInChI=1S/C28H35N7O2S/c1-28(2,17-34-11-13-37-14-12-34)33-27(36)35-9-6-19(7-10-35)24-16-21-22(5-8-29-26(21)32-24)31-20-3-4-23-25(15-20)38-18-30-23/h3-6,8,15-16,18,23,25H,7,9-14,17H2,1-2H3,(H,33,36)(H2,29,31,32)
InChIKeyYHFKUVGPQXLGOM-UHFFFAOYSA-N
MW533.70 g/mol
LogP3.85
Rot. Bonds6

About 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 143483071) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID143483071
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC Name4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(CN1CCOCC1)NC(=O)N1CC=C(c2cc3c(NC4=CC5SC=NC5C=C4)ccnc3[nH]2)CC1
InChIInChI=1S/C28H35N7O2S/c1-28(2,17-34-11-13-37-14-12-34)33-27(36)35-9-6-19(7-10-35)24-16-21-22(5-8-29-26(21)32-24)31-20-3-4-23-25(15-20)38-18-30-23/h3-6,8,15-16,18,23,25H,7,9-14,17H2,1-2H3,(H,33,36)(H2,29,31,32)
InChIKeyYHFKUVGPQXLGOM-UHFFFAOYSA-N
XLogP3.85
TPSA97.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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CID 54761305
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CID 117906028

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 143483071) is 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is CC(C)(CN1CCOCC1)NC(=O)N1CC=C(c2cc3c(NC4=CC5SC=NC5C=C4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is YHFKUVGPQXLGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-28(2,17-34-11-13-37-14-12-34)33-27(36)35-9-6-19(7-10-35)24-16-21-22(5-8-29-26(21)32-24)31-20-3-4-23-25(15-20)38-18-30-23/h3-6,8,15-16,18,23,25H,7,9-14,17H2,1-2H3,(H,33,36)(H2,29,31,32).
What are the key properties of 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3a,7a-dihydro-1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 143483071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).