N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide

C27H41N7OS — CID 95057091

IUPACN-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
SMILESC[C@H](CCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1)N1CCCCCC1
InChIInChI=1S/C27H41N7OS/c1-20(33-17-11-6-7-12-18-33)15-16-28-22(35)19-32(5)26-31-34-24(30-27(2,3)4)23(29-25(34)36-26)21-13-9-8-10-14-21/h8-10,13-14,20,30H,6-7,11-12,15-19H2,1-5H3,(H,28,35)/t20-/m1/s1
InChIKeyYHPIYEHKVYPBKF-HXUWFJFHSA-N
MW511.74 g/mol
LogP4.88
Rot. Bonds9

About N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide

N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide (PubChem CID 95057091) has the molecular formula C27H41N7OS and a molecular weight of 511.74 g/mol. Its IUPAC name is N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
PubChem CID95057091
Molecular FormulaC27H41N7OS
Molecular Weight511.74 g/mol
Exact Mass511.31
IUPAC NameN-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
SMILESC[C@H](CCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1)N1CCCCCC1
InChIInChI=1S/C27H41N7OS/c1-20(33-17-11-6-7-12-18-33)15-16-28-22(35)19-32(5)26-31-34-24(30-27(2,3)4)23(29-25(34)36-26)21-13-9-8-10-14-21/h8-10,13-14,20,30H,6-7,11-12,15-19H2,1-5H3,(H,28,35)/t20-/m1/s1
InChIKeyYHPIYEHKVYPBKF-HXUWFJFHSA-N
XLogP4.88
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.74
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The IUPAC name of N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide (CID 95057091) is N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide.
What is the SMILES notation for N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The canonical SMILES for N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide is C[C@H](CCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccccc3)nc2s1)N1CCCCCC1.
What is the InChIKey of N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
The InChIKey is YHPIYEHKVYPBKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H41N7OS/c1-20(33-17-11-6-7-12-18-33)15-16-28-22(35)19-32(5)26-31-34-24(30-27(2,3)4)23(29-25(34)36-26)21-13-9-8-10-14-21/h8-10,13-14,20,30H,6-7,11-12,15-19H2,1-5H3,(H,28,35)/t20-/m1/s1.
What are the key properties of N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide?
N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide has a molecular weight of 511.74 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(azepan-1-yl)butyl]-2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide is sourced from PubChem (CID 95057091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).