3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide

C26H27ClN4O3S — CID 56598709

IUPAC3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)C2CC2)cc1Cl
InChIInChI=1S/C26H27ClN4O3S/c1-31-11-10-20-22(14-31)35-26(28-20)30-25(33)17-5-3-4-16(12-17)23(15-6-7-15)29-24(32)18-8-9-21(34-2)19(27)13-18/h3-5,8-9,12-13,15,23H,6-7,10-11,14H2,1-2H3,(H,29,32)(H,28,30,33)/t23-/m1/s1
InChIKeyLCCNJTIEMUTVAZ-HSZRJFAPSA-N
MW511.05 g/mol
LogP4.93
Rot. Bonds7

About 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide

3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide (PubChem CID 56598709) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide
PubChem CID56598709
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)C2CC2)cc1Cl
InChIInChI=1S/C26H27ClN4O3S/c1-31-11-10-20-22(14-31)35-26(28-20)30-25(33)17-5-3-4-16(12-17)23(15-6-7-15)29-24(32)18-8-9-21(34-2)19(27)13-18/h3-5,8-9,12-13,15,23H,6-7,10-11,14H2,1-2H3,(H,29,32)(H,28,30,33)/t23-/m1/s1
InChIKeyLCCNJTIEMUTVAZ-HSZRJFAPSA-N
XLogP4.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide (CID 56598709) is 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)C2CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide?
The InChIKey is LCCNJTIEMUTVAZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-31-11-10-20-22(14-31)35-26(28-20)30-25(33)17-5-3-4-16(12-17)23(15-6-7-15)29-24(32)18-8-9-21(34-2)19(27)13-18/h3-5,8-9,12-13,15,23H,6-7,10-11,14H2,1-2H3,(H,29,32)(H,28,30,33)/t23-/m1/s1.
What are the key properties of 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide?
3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide has a molecular weight of 511.05 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(R)-cyclopropyl-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 56598709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).